(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one

C17H13Cl2N3O2 — CID 11233774

IUPAC(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(c1ccc(Cl)cc1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N3O2/c18-14-5-1-12(2-6-14)16(23)17(24,9-22-11-20-10-21-22)13-3-7-15(19)8-4-13/h1-8,10-11,24H,9H2/t17-/m1/s1
InChIKeyBYNQSWQNNJNNDS-QGZVFWFLSA-N
MW362.22 g/mol
LogP3.36
Rot. Bonds5

About (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 11233774) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID11233774
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(c1ccc(Cl)cc1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N3O2/c18-14-5-1-12(2-6-14)16(23)17(24,9-22-11-20-10-21-22)13-3-7-15(19)8-4-13/h1-8,10-11,24H,9H2/t17-/m1/s1
InChIKeyBYNQSWQNNJNNDS-QGZVFWFLSA-N
XLogP3.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
1-(4-chlorophenyl)-1-[1-(hydroxymethyl)cyclopropyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14994823
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70447957
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
methyl 2-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588731
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
1-(4-chlorophenyl)-1-(1-phenylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 68954467
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
CID 171316137
(3R)-4-(4-chlorophenyl)-3-methyl-5-(1,2,4-triazol-1-yl)-4-trimethylsilyloxypentan-2-ol
CID 67940316

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one (CID 11233774) is (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(c1ccc(Cl)cc1)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is BYNQSWQNNJNNDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c18-14-5-1-12(2-6-14)16(23)17(24,9-22-11-20-10-21-22)13-3-7-15(19)8-4-13/h1-8,10-11,24H,9H2/t17-/m1/s1.
What are the key properties of (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 362.22 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 11233774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).