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

C12H11ClN4O2S — CID 135888164

IUPACN-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncc(=O)[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O2S/c13-9-3-1-8(2-4-9)5-14-11(19)7-20-12-16-10(18)6-15-17-12/h1-4,6H,5,7H2,(H,14,19)(H,16,17,18)
InChIKeyONZYUORJSUSSEU-UHFFFAOYSA-N
MW310.77 g/mol
LogP1.23
Rot. Bonds5

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

N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 135888164) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID135888164
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncc(=O)[nH]1)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O2S/c13-9-3-1-8(2-4-9)5-14-11(19)7-20-12-16-10(18)6-15-17-12/h1-4,6H,5,7H2,(H,14,19)(H,16,17,18)
InChIKeyONZYUORJSUSSEU-UHFFFAOYSA-N
XLogP1.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135445462
N-(3-methylbutyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135634815
N-(2,3-dichlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135425366
2-[[2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzamide
CID 135996863
N-(4-acetylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135425382
methyl 4-[[[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 9144164
N-[(4-chlorophenyl)methyl]-2-[[5-(3,4-dimethoxyphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 50799281
N-[(4-chlorophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2610643
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 2410675
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7907035
2-(2-amino-4-chlorophenyl)sulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 43250933

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 135888164) is N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is O=C(CSc1nncc(=O)[nH]1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is ONZYUORJSUSSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c13-9-3-1-8(2-4-9)5-14-11(19)7-20-12-16-10(18)6-15-17-12/h1-4,6H,5,7H2,(H,14,19)(H,16,17,18).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 310.77 g/mol, XLogP of 1.23, 5 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-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135888164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).