(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C22H25N3OS — CID 7263007

IUPAC(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-n1cnnc1S[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3OS/c1-15-8-6-7-9-19(15)25-14-23-24-21(25)27-16(2)20(26)17-10-12-18(13-11-17)22(3,4)5/h6-14,16H,1-5H3/t16-/m0/s1
InChIKeyLDRIZLIGBZEFFZ-INIZCTEOSA-N
MW379.53 g/mol
LogP5.24
Rot. Bonds5

About (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7263007) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7263007
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCc1ccccc1-n1cnnc1S[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3OS/c1-15-8-6-7-9-19(15)25-14-23-24-21(25)27-16(2)20(26)17-10-12-18(13-11-17)22(3,4)5/h6-14,16H,1-5H3/t16-/m0/s1
InChIKeyLDRIZLIGBZEFFZ-INIZCTEOSA-N
XLogP5.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]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

(2R)-1-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263029
(2R)-1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263044
N-(2,6-difluorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236132
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7262996
(2R)-N-benzyl-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7262992
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
CID 4588188
(2R)-N-(3-chlorophenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257593
1-(4-tert-butylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16516547
N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236143
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7263031
(2R)-N-(cyclohexylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7257725
N-(2-bromo-4-methylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624680

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7263007) is (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is Cc1ccccc1-n1cnnc1S[C@@H](C)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is LDRIZLIGBZEFFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-15-8-6-7-9-19(15)25-14-23-24-21(25)27-16(2)20(26)17-10-12-18(13-11-17)22(3,4)5/h6-14,16H,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 379.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7263007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).