1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one

C11H10ClN3OS — CID 82358012

IUPAC1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one
SMILESO=C(CCc1nc(=S)[nH][nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9(16)5-6-10-13-11(17)15-14-10/h1-4H,5-6H2,(H2,13,14,15,17)
InChIKeyBDLOLGFJRNEWLE-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.94
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one

1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 82358012) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one
PubChem CID82358012
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one
SMILESO=C(CCc1nc(=S)[nH][nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9(16)5-6-10-13-11(17)15-14-10/h1-4H,5-6H2,(H2,13,14,15,17)
InChIKeyBDLOLGFJRNEWLE-UHFFFAOYSA-N
XLogP2.94
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-1-one
CID 24726104
1-(4-chlorophenyl)-3-nitrosopropan-1-one
CID 57229803
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 718880
3-(2,4-dichlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 68742879
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one (CID 82358012) is 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one is O=C(CCc1nc(=S)[nH][nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is BDLOLGFJRNEWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9(16)5-6-10-13-11(17)15-14-10/h1-4H,5-6H2,(H2,13,14,15,17).
What are the key properties of 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one?
1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 267.74 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 82358012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).