2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone

C10H9ClN4OS — CID 718880

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C10H9ClN4OS/c11-7-3-1-6(2-4-7)8(16)5-17-10-13-9(12)14-15-10/h1-4H,5H2,(H3,12,13,14,15)
InChIKeyBUAGYWWPDNOHEY-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.02
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 718880) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID718880
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C10H9ClN4OS/c11-7-3-1-6(2-4-7)8(16)5-17-10-13-9(12)14-15-10/h1-4H,5H2,(H3,12,13,14,15)
InChIKeyBUAGYWWPDNOHEY-UHFFFAOYSA-N
XLogP2.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone
CID 40956409
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 4041383
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5217124
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 7704457
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
CID 163342807
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641515
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2435923
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 43213338

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone (CID 718880) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone is Nc1nc(SCC(=O)c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is BUAGYWWPDNOHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-7-3-1-6(2-4-7)8(16)5-17-10-13-9(12)14-15-10/h1-4H,5H2,(H3,12,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 268.73 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 718880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).