(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C31H35N5O4S — CID 20707450

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C31H35N5O4S/c1-17-8-9-20(4)26(14-17)40-41(38)35-24-15-23(11-10-19(24)3)29-33-30-27(25(32-7)16-36(30)34-29)31(37)39-28-21(5)12-18(2)13-22(28)6/h8-11,14-16,18,21-22,28,35H,12-13H2,1-6H3,(H,33,34)
InChIKeyHQRMIXQEXCRKCJ-UHFFFAOYSA-N
MW573.72 g/mol
LogP7.10
Rot. Bonds7

About (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707450) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20707450
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C31H35N5O4S/c1-17-8-9-20(4)26(14-17)40-41(38)35-24-15-23(11-10-19(24)3)29-33-30-27(25(32-7)16-36(30)34-29)31(37)39-28-21(5)12-18(2)13-22(28)6/h8-11,14-16,18,21-22,28,35H,12-13H2,1-6H3,(H,33,34)
InChIKeyHQRMIXQEXCRKCJ-UHFFFAOYSA-N
XLogP7.10
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707450) is (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is HQRMIXQEXCRKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-17-8-9-20(4)26(14-17)40-41(38)35-24-15-23(11-10-19(24)3)29-33-30-27(25(32-7)16-36(30)34-29)31(37)39-28-21(5)12-18(2)13-22(28)6/h8-11,14-16,18,21-22,28,35H,12-13H2,1-6H3,(H,33,34).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 573.72 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).