dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C28H37ClN4O2 — CID 59066868

IUPACdodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCCCCCCCCCCCC)c2nc(-c3ccc(Cl)cc3)[nH]n2c1C(C)C
InChIInChI=1S/C28H37ClN4O2/c1-5-6-7-8-9-10-11-12-13-14-19-35-28(34)23-24(30-4)25(20(2)3)33-27(23)31-26(32-33)21-15-17-22(29)18-16-21/h15-18,20H,5-14,19H2,1-3H3,(H,31,32)
InChIKeyGQANFDALQDYOQT-UHFFFAOYSA-N
MW497.08 g/mol
LogP8.73
Rot. Bonds14

About dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59066868) has the molecular formula C28H37ClN4O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Namedodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59066868
Molecular FormulaC28H37ClN4O2
Molecular Weight497.08 g/mol
Exact Mass496.26
IUPAC Namedodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCCCCCCCCCCCC)c2nc(-c3ccc(Cl)cc3)[nH]n2c1C(C)C
InChIInChI=1S/C28H37ClN4O2/c1-5-6-7-8-9-10-11-12-13-14-19-35-28(34)23-24(30-4)25(20(2)3)33-27(23)31-26(32-33)21-15-17-22(29)18-16-21/h15-18,20H,5-14,19H2,1-3H3,(H,31,32)
InChIKeyGQANFDALQDYOQT-UHFFFAOYSA-N
XLogP8.73
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.08
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20751779
7-isocyano-5-methyl-6-(trifluoromethyl)-2-(2,3,7-trimethylnonan-4-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole;7-isocyano-5-methyl-2-(2,4,6-trimethylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile;octadecyl 6-(2,5-dichlorophenyl)-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 6-cyano-5-methyl-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 160748108
dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
CID 59066885
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CID 54193037
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740
hexadecyl 2,5-dichlorobenzoate
CID 100931505
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
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CID 135972580

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59066868) is dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OCCCCCCCCCCCC)c2nc(-c3ccc(Cl)cc3)[nH]n2c1C(C)C.
What is the InChIKey of dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is GQANFDALQDYOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O2/c1-5-6-7-8-9-10-11-12-13-14-19-35-28(34)23-24(30-4)25(20(2)3)33-27(23)31-26(32-33)21-15-17-22(29)18-16-21/h15-18,20H,5-14,19H2,1-3H3,(H,31,32).
What are the key properties of dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 497.08 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59066868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).