2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C69H89N9O8S2 — CID 91578242

IUPAC2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1SC(=C)OOCC.[C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2[nH]nc(-c3ccccc3)n2c1Sc1ccccc1C
InChIInChI=1S/C36H46N4O2S.C33H43N5O6S/c1-5-7-9-11-12-15-22-28(21-14-10-8-6-2)26-42-36(41)31-32(37-4)35(43-30-25-19-18-20-27(30)3)40-33(38-39-34(31)40)29-23-16-13-17-24-29;1-10-42-44-24(8)45-32-28(34-9)27(33(40)43-29-21(5)14-19(3)15-22(29)6)31-36-30(37-38(31)32)23(7)16-35-26(39)17-41-25-12-11-18(2)13-20(25)4/h13,16-20,23-25,28,39H,5-12,14-15,21-22,26H2,1-3H3;11-13,19,21-23,29H,8,10,14-17H2,1-7H3,(H,35,39)(H,36,37)
InChIKeyDIBSKNSVOLULOO-UHFFFAOYSA-N
MW1236.66 g/mol
LogP17.72
Rot. Bonds31

About 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91578242) has the molecular formula C69H89N9O8S2 and a molecular weight of 1236.66 g/mol. Its IUPAC name is 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91578242
Molecular FormulaC69H89N9O8S2
Molecular Weight1236.66 g/mol
Exact Mass1235.63
IUPAC Name2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1SC(=C)OOCC.[C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2[nH]nc(-c3ccccc3)n2c1Sc1ccccc1C
InChIInChI=1S/C36H46N4O2S.C33H43N5O6S/c1-5-7-9-11-12-15-22-28(21-14-10-8-6-2)26-42-36(41)31-32(37-4)35(43-30-25-19-18-20-27(30)3)40-33(38-39-34(31)40)29-23-16-13-17-24-29;1-10-42-44-24(8)45-32-28(34-9)27(33(40)43-29-21(5)14-19(3)15-22(29)6)31-36-30(37-38(31)32)23(7)16-35-26(39)17-41-25-12-11-18(2)13-20(25)4/h13,16-20,23-25,28,39H,5-12,14-15,21-22,26H2,1-3H3;11-13,19,21-23,29H,8,10,14-17H2,1-7H3,(H,35,39)(H,36,37)
InChIKeyDIBSKNSVOLULOO-UHFFFAOYSA-N
XLogP17.72
TPSA184.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.66
LogP ≤ 517.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

3-[5-[[2-butan-2-yl-5-isocyano-6-(trifluoromethyl)-3H-pyrrolo[1,2-b][1,2,4]triazol-7-yl]sulfanyl]tetrazol-1-yl]-N-[4-(2-formylhydrazinyl)phenyl]propanamide;[7-cyano-6-isocyano-3-[3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] 4,4-dimethyl-5-oxo-2-phenylpyrazolidine-1-carboxylate;ethyl 6-benzyl-3-[2-[2-(2,4-dimethylphenoxy)butanoylamino]ethyl]-5-(1-phenyltetrazol-5-yl)sulfanyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
CID 54427134
2-[[2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]sulfanyl]benzoic acid
CID 20603023
(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20751182
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 90873933
ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate;2-O-ethyl 7-O-(2-hexyldecyl) 6-isocyano-3-phenyl-5-phenylsulfanyl-1H-pyrrolo[1,2-a]imidazole-2,7-dicarboxylate
CID 90912374
N-[2-(5-chloro-7-cyano-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)butanamide;[6-isocyano-2-phenyl-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 90968996
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91071943
N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91076856
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91220469
N-[2-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]propyl]-2-(2,4-dimethylphenoxy)propanamide;(2,4,6-trimethylcyclohexyl) 5-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 91358760
(4-butyl-2,6-dimethylcyclohexyl) 6-isocyano-5-[methyl(phenyl)carbamoyl]oxy-2-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,6-dimethylcyclohexyl) 5-(diethylcarbamoyloxy)-2-[5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;[6-isocyano-2-(4-methylphenyl)-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 91452801
2-ethoxyethyl 5-(2-butoxy-5-methylphenyl)sulfanyl-2-[2-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 54047054

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91578242) is 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1SC(=C)OOCC.[C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2[nH]nc(-c3ccccc3)n2c1Sc1ccccc1C.
What is the InChIKey of 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is DIBSKNSVOLULOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O2S.C33H43N5O6S/c1-5-7-9-11-12-15-22-28(21-14-10-8-6-2)26-42-36(41)31-32(37-4)35(43-30-25-19-18-20-27(30)3)40-33(38-39-34(31)40)29-23-16-13-17-24-29;1-10-42-44-24(8)45-32-28(34-9)27(33(40)43-29-21(5)14-19(3)15-22(29)6)31-36-30(37-38(31)32)23(7)16-35-26(39)17-41-25-12-11-18(2)13-20(25)4/h13,16-20,23-25,28,39H,5-12,14-15,21-22,26H2,1-3H3;11-13,19,21-23,29H,8,10,14-17H2,1-7H3,(H,35,39)(H,36,37).
What are the key properties of 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1236.66 g/mol, XLogP of 17.72, 31 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-isocyano-5-(2-methylphenyl)sulfanyl-3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91578242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).