1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one

C21H23N3OS — CID 561163

IUPAC1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C21H23N3OS/c1-21(2,3)18(25)15-26-20-23-22-19(17-12-8-5-9-13-17)24(20)14-16-10-6-4-7-11-16/h4-13H,14-15H2,1-3H3
InChIKeyGPEBLYDMGREQCZ-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.70
Rot. Bonds6

About 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one

1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 561163) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID561163
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C21H23N3OS/c1-21(2,3)18(25)15-26-20-23-22-19(17-12-8-5-9-13-17)24(20)14-16-10-6-4-7-11-16/h4-13H,14-15H2,1-3H3
InChIKeyGPEBLYDMGREQCZ-UHFFFAOYSA-N
XLogP4.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
ethyl 4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanoate
CID 3168130
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
2-[[4-benzyl-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 20896466
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
CID 1313681
1-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7897694
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one (CID 561163) is 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is GPEBLYDMGREQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-21(2,3)18(25)15-26-20-23-22-19(17-12-8-5-9-13-17)24(20)14-16-10-6-4-7-11-16/h4-13H,14-15H2,1-3H3.
What are the key properties of 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one?
1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 365.50 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 561163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).