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

C12H10ClN5OS — CID 21382912

IUPACN-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cc(Cl)ccc2C#N)n[nH]1
InChIInChI=1S/C12H10ClN5OS/c1-7-15-12(18-17-7)20-6-11(19)16-10-4-9(13)3-2-8(10)5-14/h2-4H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyXGEPVOCJPXCYFF-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.37
Rot. Bonds4

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

N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 21382912) has the molecular formula C12H10ClN5OS and a molecular weight of 307.77 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID21382912
Molecular FormulaC12H10ClN5OS
Molecular Weight307.77 g/mol
Exact Mass307.03
IUPAC NameN-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cc(Cl)ccc2C#N)n[nH]1
InChIInChI=1S/C12H10ClN5OS/c1-7-15-12(18-17-7)20-6-11(19)16-10-4-9(13)3-2-8(10)5-14/h2-4H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyXGEPVOCJPXCYFF-UHFFFAOYSA-N
XLogP2.37
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-cyanophenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21381111
N-(5-chloro-2-cyanophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 21383075
N-(5-chloro-2-cyanophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383051
N-(5-chloro-2-cyanophenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 134025568
N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-(2,3-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 966905
N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21382890
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
N-(5-chloro-2-cyanophenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755226
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61346869

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 21382912) is N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2cc(Cl)ccc2C#N)n[nH]1.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XGEPVOCJPXCYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5OS/c1-7-15-12(18-17-7)20-6-11(19)16-10-4-9(13)3-2-8(10)5-14/h2-4H,6H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 307.77 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 21382912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).