(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one

C22H23N3OS — CID 2540984

IUPAC(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1C
InChIInChI=1S/C22H23N3OS/c1-14-9-10-18(13-15(14)2)20(26)16(3)27-22-24-23-21(17-11-12-17)25(22)19-7-5-4-6-8-19/h4-10,13,16-17H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyVJKHYWDKTNHNNY-INIZCTEOSA-N
MW377.51 g/mol
LogP5.13
Rot. Bonds6

About (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one

(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 2540984) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID2540984
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1C
InChIInChI=1S/C22H23N3OS/c1-14-9-10-18(13-15(14)2)20(26)16(3)27-22-24-23-21(17-11-12-17)25(22)19-7-5-4-6-8-19/h4-10,13,16-17H,11-12H2,1-3H3/t16-/m0/s1
InChIKeyVJKHYWDKTNHNNY-INIZCTEOSA-N
XLogP5.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4875144
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 8723995
N-[4-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2,2-dimethylpropanamide
CID 42915823
N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46685152
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 46618902
(2S)-N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40585532
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804644
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 46619117
N-[3-[3-cyclopropyl-5-[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 43061234
(2R)-1-(3,4-difluorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 2466941
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 51099602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one (CID 2540984) is (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1C.
What is the InChIKey of (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is VJKHYWDKTNHNNY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-14-9-10-18(13-15(14)2)20(26)16(3)27-22-24-23-21(17-11-12-17)25(22)19-7-5-4-6-8-19/h4-10,13,16-17H,11-12H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one?
(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 377.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 2540984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).