[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate

C27H35N5O2 — CID 20682004

IUPAC[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)CC
InChIInChI=1S/C27H35N5O2/c1-8-31(7)27(33)34-26-23(28-6)22(15-21-18(4)13-17(3)14-19(21)5)25-29-24(30-32(25)26)20-11-9-16(2)10-12-20/h9-12,17-19,21H,8,13-15H2,1-5,7H3,(H,29,30)
InChIKeyHTPVOFCCFWWRPN-UHFFFAOYSA-N
MW461.61 g/mol
LogP6.50
Rot. Bonds5

About [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate

[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate (PubChem CID 20682004) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate.

Molecular Properties

Compound Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate
PubChem CID20682004
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)CC
InChIInChI=1S/C27H35N5O2/c1-8-31(7)27(33)34-26-23(28-6)22(15-21-18(4)13-17(3)14-19(21)5)25-29-24(30-32(25)26)20-11-9-16(2)10-12-20/h9-12,17-19,21H,8,13-15H2,1-5,7H3,(H,29,30)
InChIKeyHTPVOFCCFWWRPN-UHFFFAOYSA-N
XLogP6.50
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate?
The IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate (CID 20682004) is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate.
What is the SMILES notation for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate?
The canonical SMILES for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(C)CC.
What is the InChIKey of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate?
The InChIKey is HTPVOFCCFWWRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-8-31(7)27(33)34-26-23(28-6)22(15-21-18(4)13-17(3)14-19(21)5)25-29-24(30-32(25)26)20-11-9-16(2)10-12-20/h9-12,17-19,21H,8,13-15H2,1-5,7H3,(H,29,30).
What are the key properties of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate?
[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate has a molecular weight of 461.61 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N-ethyl-N-methylcarbamate is sourced from PubChem (CID 20682004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).