(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one

C24H29N3OS — CID 7897629

IUPAC(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1
InChIInChI=1S/C24H29N3OS/c1-7-17-8-10-18(11-9-17)21(28)16(2)29-23-26-25-22(27(23)6)19-12-14-20(15-13-19)24(3,4)5/h8-16H,7H2,1-6H3/t16-/m0/s1
InChIKeySGEPPBZHPQORMG-INIZCTEOSA-N
MW407.58 g/mol
LogP5.71
Rot. Bonds6

About (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one

(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (PubChem CID 7897629) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
PubChem CID7897629
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
SMILESCCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1
InChIInChI=1S/C24H29N3OS/c1-7-17-8-10-18(11-9-17)21(28)16(2)29-23-26-25-22(27(23)6)19-12-14-20(15-13-19)24(3,4)5/h8-16H,7H2,1-6H3/t16-/m0/s1
InChIKeySGEPPBZHPQORMG-INIZCTEOSA-N
XLogP5.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one with MolForge

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Related Compounds

(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8935070
1-(4-chlorophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16560493
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
1-(4-tert-butylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16516547
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269
(2S)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8935027
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 7841214
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8935007
N-[4-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 84603954
(2R)-1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8523030
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 84875864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one (CID 7897629) is (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is CCc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1.
What is the InChIKey of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
The InChIKey is SGEPPBZHPQORMG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-7-17-8-10-18(11-9-17)21(28)16(2)29-23-26-25-22(27(23)6)19-12-14-20(15-13-19)24(3,4)5/h8-16H,7H2,1-6H3/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one?
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one has a molecular weight of 407.58 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one is sourced from PubChem (CID 7897629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).