N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C19H27N5OS — CID 9267199

IUPACN-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCC1CCC(C#N)(N(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C19H27N5OS/c1-13-7-9-19(12-20,10-8-13)23(2)16(25)11-26-18-22-21-17(14-3-4-14)24(18)15-5-6-15/h13-15H,3-11H2,1-2H3
InChIKeyYRHODLGCRSFPNK-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.51
Rot. Bonds6

About N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 9267199) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID9267199
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCC1CCC(C#N)(N(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C19H27N5OS/c1-13-7-9-19(12-20,10-8-13)23(2)16(25)11-26-18-22-21-17(14-3-4-14)24(18)15-5-6-15/h13-15H,3-11H2,1-2H3
InChIKeyYRHODLGCRSFPNK-UHFFFAOYSA-N
XLogP3.51
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 9267199) is N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CC1CCC(C#N)(N(C)C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is YRHODLGCRSFPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-13-7-9-19(12-20,10-8-13)23(2)16(25)11-26-18-22-21-17(14-3-4-14)24(18)15-5-6-15/h13-15H,3-11H2,1-2H3.
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 373.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-methylcyclohexyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 9267199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).