3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

C24H28N6OS — CID 16503618

IUPAC3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESCC1CCCCC1n1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccnc1
InChIInChI=1S/C24H28N6OS/c1-17-8-2-4-11-20(17)30-22(18-9-6-13-25-16-18)27-28-24(30)32-15-7-14-29-21-12-5-3-10-19(21)26-23(29)31/h3,5-6,9-10,12-13,16-17,20H,2,4,7-8,11,14-15H2,1H3,(H,26,31)
InChIKeyPZXRPPOSGXMORG-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.92
Rot. Bonds7

About 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one

3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (PubChem CID 16503618) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
PubChem CID16503618
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one
SMILESCC1CCCCC1n1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccnc1
InChIInChI=1S/C24H28N6OS/c1-17-8-2-4-11-20(17)30-22(18-9-6-13-25-16-18)27-28-24(30)32-15-7-14-29-21-12-5-3-10-19(21)26-23(29)31/h3,5-6,9-10,12-13,16-17,20H,2,4,7-8,11,14-15H2,1H3,(H,26,31)
InChIKeyPZXRPPOSGXMORG-UHFFFAOYSA-N
XLogP4.92
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one (CID 16503618) is 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is CC1CCCCC1n1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1cccnc1.
What is the InChIKey of 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
The InChIKey is PZXRPPOSGXMORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-17-8-2-4-11-20(17)30-22(18-9-6-13-25-16-18)27-28-24(30)32-15-7-14-29-21-12-5-3-10-19(21)26-23(29)31/h3,5-6,9-10,12-13,16-17,20H,2,4,7-8,11,14-15H2,1H3,(H,26,31).
What are the key properties of 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one?
3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one has a molecular weight of 448.60 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 16503618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).