N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

C12H11ClN4O3S — CID 1405254

IUPACN-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1Cl
InChIInChI=1S/C12H11ClN4O3S/c13-8-4-2-1-3-7(8)5-14-9(18)6-21-11-10(19)15-12(20)17-16-11/h1-4H,5-6H2,(H,14,18)(H2,15,17,19,20)
InChIKeyHCZKZZWRNCZKQL-UHFFFAOYSA-N
MW326.77 g/mol
LogP0.52
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (PubChem CID 1405254) has the molecular formula C12H11ClN4O3S and a molecular weight of 326.77 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
PubChem CID1405254
Molecular FormulaC12H11ClN4O3S
Molecular Weight326.77 g/mol
Exact Mass326.02
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1Cl
InChIInChI=1S/C12H11ClN4O3S/c13-8-4-2-1-3-7(8)5-14-9(18)6-21-11-10(19)15-12(20)17-16-11/h1-4H,5-6H2,(H,14,18)(H2,15,17,19,20)
InChIKeyHCZKZZWRNCZKQL-UHFFFAOYSA-N
XLogP0.52
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.77
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 135561888
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CID 136832010
N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135731991
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N-[(2-chlorophenyl)methyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18134468
N-[(2-chlorophenyl)methyl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8543095
N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637472
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CID 47003835
2-(8-chloronaphthalen-1-yl)sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2679594
N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705758
2-[(2-bromophenyl)methylsulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
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N-[(2-chlorophenyl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide (CID 1405254) is N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is O=C(CSc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
The InChIKey is HCZKZZWRNCZKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S/c13-8-4-2-1-3-7(8)5-14-9(18)6-21-11-10(19)15-12(20)17-16-11/h1-4H,5-6H2,(H,14,18)(H2,15,17,19,20).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide has a molecular weight of 326.77 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 1405254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).