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

C38H49N5O5S — CID 20693917

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C38H49N5O5S/c1-8-9-10-11-12-13-18-46-32-17-14-24(2)21-33(32)48-49(45)42-30-22-29(16-15-26(30)4)36-40-37-34(31(39-7)23-43(37)41-36)38(44)47-35-27(5)19-25(3)20-28(35)6/h14-17,21-23,25,27-28,35,42H,8-13,18-20H2,1-6H3,(H,40,41)
InChIKeyYUWPINYRXGVVDU-UHFFFAOYSA-N
MW687.91 g/mol
LogP9.53
Rot. Bonds15

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

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20693917) has the molecular formula C38H49N5O5S and a molecular weight of 687.91 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20693917
Molecular FormulaC38H49N5O5S
Molecular Weight687.91 g/mol
Exact Mass687.35
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C38H49N5O5S/c1-8-9-10-11-12-13-18-46-32-17-14-24(2)21-33(32)48-49(45)42-30-22-29(16-15-26(30)4)36-40-37-34(31(39-7)23-43(37)41-36)38(44)47-35-27(5)19-25(3)20-28(35)6/h14-17,21-23,25,27-28,35,42H,8-13,18-20H2,1-6H3,(H,40,41)
InChIKeyYUWPINYRXGVVDU-UHFFFAOYSA-N
XLogP9.53
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-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) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20693917) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is YUWPINYRXGVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O5S/c1-8-9-10-11-12-13-18-46-32-17-14-24(2)21-33(32)48-49(45)42-30-22-29(16-15-26(30)4)36-40-37-34(31(39-7)23-43(37)41-36)38(44)47-35-27(5)19-25(3)20-28(35)6/h14-17,21-23,25,27-28,35,42H,8-13,18-20H2,1-6H3,(H,40,41).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 687.91 g/mol, XLogP of 9.53, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20693917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).