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

C25H28N6OS — CID 30669235

IUPACN-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3(C#N)CCCCCC3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H28N6OS/c1-18-7-8-21(15-19(18)2)31-23(20-9-13-27-14-10-20)29-30-24(31)33-16-22(32)28-25(17-26)11-5-3-4-6-12-25/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,28,32)
InChIKeyQAPWXOFHPHTPQN-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.77
Rot. Bonds6

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

N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 30669235) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID30669235
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC NameN-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)NC3(C#N)CCCCCC3)nnc2-c2ccncc2)cc1C
InChIInChI=1S/C25H28N6OS/c1-18-7-8-21(15-19(18)2)31-23(20-9-13-27-14-10-20)29-30-24(31)33-16-22(32)28-25(17-26)11-5-3-4-6-12-25/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,28,32)
InChIKeyQAPWXOFHPHTPQN-UHFFFAOYSA-N
XLogP4.77
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocyclohexyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 37060484
N-(1-cyanocyclohexyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30802016
N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980248
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1316204
N-(4-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29462774
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 7170122
N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29349191
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 4819525
N-(1-cyanocyclopentyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46793352
N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4880365
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41167325

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 30669235) is N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)NC3(C#N)CCCCCC3)nnc2-c2ccncc2)cc1C.
What is the InChIKey of N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QAPWXOFHPHTPQN-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)29-30-24(31)33-16-22(32)28-25(17-26)11-5-3-4-6-12-25/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,28,32).
What are the key properties of N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 460.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 30669235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).