(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C17H14ClN3OS — CID 2621505

IUPAC(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nncn1-c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3OS/c1-12(16(22)13-6-5-7-14(18)10-13)23-17-20-19-11-21(17)15-8-3-2-4-9-15/h2-12H,1H3/t12-/m0/s1
InChIKeyXKQCWDJIBINVIE-LBPRGKRZSA-N
MW343.84 g/mol
LogP4.28
Rot. Bonds5

About (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 2621505) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID2621505
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@H](Sc1nncn1-c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClN3OS/c1-12(16(22)13-6-5-7-14(18)10-13)23-17-20-19-11-21(17)15-8-3-2-4-9-15/h2-12H,1H3/t12-/m0/s1
InChIKeyXKQCWDJIBINVIE-LBPRGKRZSA-N
XLogP4.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2621507
(2S)-1-(3-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2121300
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)propan-1-one
CID 102556553
4-(3-chlorophenyl)-3-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazole
CID 25357022
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 18091836
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 16529694
1-(3-chlorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 42973094
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 2129147
1-(3,4-difluorophenyl)-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4787755
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18091837
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55524999
(2R)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylpropanamide
CID 31209244

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 2621505) is (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@H](Sc1nncn1-c1ccccc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is XKQCWDJIBINVIE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-12(16(22)13-6-5-7-14(18)10-13)23-17-20-19-11-21(17)15-8-3-2-4-9-15/h2-12H,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 343.84 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 2621505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).