N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C18H27N5OS — CID 18134488

IUPACN-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1n[nH]c(CC2CCCC2)n1)C1(C#N)CCCCC1
InChIInChI=1S/C18H27N5OS/c1-23(18(13-19)9-5-2-6-10-18)16(24)12-25-17-20-15(21-22-17)11-14-7-3-4-8-14/h14H,2-12H2,1H3,(H,20,21,22)
InChIKeyZUFATSINSCNPFD-UHFFFAOYSA-N
MW361.52 g/mol
LogP3.31
Rot. Bonds6

About N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 18134488) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID18134488
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC NameN-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1n[nH]c(CC2CCCC2)n1)C1(C#N)CCCCC1
InChIInChI=1S/C18H27N5OS/c1-23(18(13-19)9-5-2-6-10-18)16(24)12-25-17-20-15(21-22-17)11-14-7-3-4-8-14/h14H,2-12H2,1H3,(H,20,21,22)
InChIKeyZUFATSINSCNPFD-UHFFFAOYSA-N
XLogP3.31
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 18134488) is N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(C(=O)CSc1n[nH]c(CC2CCCC2)n1)C1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is ZUFATSINSCNPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-23(18(13-19)9-5-2-6-10-18)16(24)12-25-17-20-15(21-22-17)11-14-7-3-4-8-14/h14H,2-12H2,1H3,(H,20,21,22).
What are the key properties of N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 361.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 18134488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).