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

C16H14ClN5OS — CID 4822899

IUPACN-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5OS/c17-13-3-1-11(2-4-13)9-19-14(23)10-24-16-20-15(21-22-16)12-5-7-18-8-6-12/h1-8H,9-10H2,(H,19,23)(H,20,21,22)
InChIKeyNLYXVMBATROEME-UHFFFAOYSA-N
MW359.84 g/mol
LogP2.93
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4822899) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4822899
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(-c2ccncc2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5OS/c17-13-3-1-11(2-4-13)9-19-14(23)10-24-16-20-15(21-22-16)12-5-7-18-8-6-12/h1-8H,9-10H2,(H,19,23)(H,20,21,22)
InChIKeyNLYXVMBATROEME-UHFFFAOYSA-N
XLogP2.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 35989150
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132858035
N-[(4-chlorophenyl)methyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398774
N-(2,5-dichlorophenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723650
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8885275
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4843397
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55468156
2-chloro-5-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7263483
N-(2-chloro-4-methylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723703
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31488482

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4822899) is N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(-c2ccncc2)n1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NLYXVMBATROEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c17-13-3-1-11(2-4-13)9-19-14(23)10-24-16-20-15(21-22-16)12-5-7-18-8-6-12/h1-8H,9-10H2,(H,19,23)(H,20,21,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 359.84 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4822899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).