N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C14H12ClN5O2S — CID 135731991

IUPACN-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)ccn12)NCc1ccccc1Cl
InChIInChI=1S/C14H12ClN5O2S/c15-10-4-2-1-3-9(10)7-16-12(22)8-23-14-19-18-13-17-11(21)5-6-20(13)14/h1-6H,7-8H2,(H,16,22)(H,17,18,21)
InChIKeyFQIUCDMEVZGYSF-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.48
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135731991) has the molecular formula C14H12ClN5O2S and a molecular weight of 349.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135731991
Molecular FormulaC14H12ClN5O2S
Molecular Weight349.80 g/mol
Exact Mass349.04
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)ccn12)NCc1ccccc1Cl
InChIInChI=1S/C14H12ClN5O2S/c15-10-4-2-1-3-9(10)7-16-12(22)8-23-14-19-18-13-17-11(21)5-6-20(13)14/h1-6H,7-8H2,(H,16,22)(H,17,18,21)
InChIKeyFQIUCDMEVZGYSF-UHFFFAOYSA-N
XLogP1.48
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 3931199
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2408204
N-[(2-chlorophenyl)methyl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7690563
N-[(2-chlorophenyl)methyl]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 1405254
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 8002220
N-[(2-chlorophenyl)methyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7042759
ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135731968
N-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561888
N-[(2-chlorophenyl)methyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 51244952
N-[(2-chlorophenyl)methyl]-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134117
N-[(2-chlorophenyl)methyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135731991) is N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2[nH]c(=O)ccn12)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is FQIUCDMEVZGYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S/c15-10-4-2-1-3-9(10)7-16-12(22)8-23-14-19-18-13-17-11(21)5-6-20(13)14/h1-6H,7-8H2,(H,16,22)(H,17,18,21).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 349.80 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135731991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).