(2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one

C24H21N3OS — CID 983738

IUPAC(2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
SMILESO=C(c1ccccc1)[C@@H](Cn1cncn1)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-23(19-10-4-1-5-11-19)22(16-27-18-25-17-26-27)24(20-12-6-2-7-13-20)29-21-14-8-3-9-15-21/h1-15,17-18,22,24H,16H2/t22-,24-/m1/s1
InChIKeyGVZXYAMGSRDROZ-ISKFKSNPSA-N
MW399.52 g/mol
LogP5.31
Rot. Bonds8

About (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one

(2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one (PubChem CID 983738) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one.

Molecular Properties

Compound Name(2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
PubChem CID983738
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name(2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one
SMILESO=C(c1ccccc1)[C@@H](Cn1cncn1)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-23(19-10-4-1-5-11-19)22(16-27-18-25-17-26-27)24(20-12-6-2-7-13-20)29-21-14-8-3-9-15-21/h1-15,17-18,22,24H,16H2/t22-,24-/m1/s1
InChIKeyGVZXYAMGSRDROZ-ISKFKSNPSA-N
XLogP5.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol
CID 51669163
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
4-hydroxy-3-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 10977307
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] 2-phenylacetate;hydrochloride
CID 134693458
(3R)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 40573311
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
1-phenyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 4913132
2-phenyl-4-(1,2,4-triazol-1-yl)butanoate
CID 19095984
2-(phenylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoic acid
CID 175889219

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The IUPAC name of (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one (CID 983738) is (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one.
What is the SMILES notation for (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The canonical SMILES for (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one is O=C(c1ccccc1)[C@@H](Cn1cncn1)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
The InChIKey is GVZXYAMGSRDROZ-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-23(19-10-4-1-5-11-19)22(16-27-18-25-17-26-27)24(20-12-6-2-7-13-20)29-21-14-8-3-9-15-21/h1-15,17-18,22,24H,16H2/t22-,24-/m1/s1.
What are the key properties of (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one?
(2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one has a molecular weight of 399.52 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1,3-diphenyl-3-phenylsulfanyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-one is sourced from PubChem (CID 983738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).