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

C25H28N6OS — CID 37060484

IUPACN-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)C3(C#N)CCCCC3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H28N6OS/c1-18-7-8-21(15-19(18)2)31-23(20-9-13-27-14-10-20)28-29-24(31)33-16-22(32)30(3)25(17-26)11-5-4-6-12-25/h7-10,13-15H,4-6,11-12,16H2,1-3H3
InChIKeyKERXFPNUYPFORY-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.72
Rot. Bonds6

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

N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 37060484) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID37060484
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC NameN-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)C3(C#N)CCCCC3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H28N6OS/c1-18-7-8-21(15-19(18)2)31-23(20-9-13-27-14-10-20)28-29-24(31)33-16-22(32)30(3)25(17-26)11-5-4-6-12-25/h7-10,13-15H,4-6,11-12,16H2,1-3H3
InChIKeyKERXFPNUYPFORY-UHFFFAOYSA-N
XLogP4.72
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30669235
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41119724
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 31100020
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1316204
N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877615
N-(4-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29462774
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 26569678
N-(cyclohexen-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 37060492
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 37060484) is N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is Cc1ccc(-n2c(SCC(=O)N(C)C3(C#N)CCCCC3)nnc2-c2ccncc2)cc1C.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is KERXFPNUYPFORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-18-7-8-21(15-19(18)2)31-23(20-9-13-27-14-10-20)28-29-24(31)33-16-22(32)30(3)25(17-26)11-5-4-6-12-25/h7-10,13-15H,4-6,11-12,16H2,1-3H3.
What are the key properties of N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 460.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 37060484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).