N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C22H15ClN6OS — CID 31512696

IUPACN-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C22H15ClN6OS/c23-19-11-17(9-8-15(19)12-24)26-20(30)14-31-22-28-27-21(16-5-4-10-25-13-16)29(22)18-6-2-1-3-7-18/h1-11,13H,14H2,(H,26,30)
InChIKeyVXTHELNQLXQVEI-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.59
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 31512696) has the molecular formula C22H15ClN6OS and a molecular weight of 446.92 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID31512696
Molecular FormulaC22H15ClN6OS
Molecular Weight446.92 g/mol
Exact Mass446.07
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C22H15ClN6OS/c23-19-11-17(9-8-15(19)12-24)26-20(30)14-31-22-28-27-21(16-5-4-10-25-13-16)29(22)18-6-2-1-3-7-18/h1-11,13H,14H2,(H,26,30)
InChIKeyVXTHELNQLXQVEI-UHFFFAOYSA-N
XLogP4.59
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26688998
N-(3-chloro-4-cyanophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34259295
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
2-[[4-(4-chloro-3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1241643
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
N-(3-chloro-4-cyanophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4797863
N-(3-acetylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538440
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 29154660
N-(3,4-dimethylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5113121
N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2540246
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 16549245

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 31512696) is N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is N#Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VXTHELNQLXQVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6OS/c23-19-11-17(9-8-15(19)12-24)26-20(30)14-31-22-28-27-21(16-5-4-10-25-13-16)29(22)18-6-2-1-3-7-18/h1-11,13H,14H2,(H,26,30).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 446.92 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 31512696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).