1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

C25H31N3OS — CID 3725690

IUPAC1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCc1ccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H31N3OS/c1-17-8-14-20(15-9-17)28-22(18-10-12-19(13-11-18)24(2,3)4)26-27-23(28)30-16-21(29)25(5,6)7/h8-15H,16H2,1-7H3
InChIKeyKBXGELMRBQSDJX-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.25
Rot. Bonds5

About 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 3725690) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID3725690
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCc1ccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H31N3OS/c1-17-8-14-20(15-9-17)28-22(18-10-12-19(13-11-18)24(2,3)4)26-27-23(28)30-16-21(29)25(5,6)7/h8-15H,16H2,1-7H3
InChIKeyKBXGELMRBQSDJX-UHFFFAOYSA-N
XLogP6.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

1-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3949906
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2044539
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
CID 3887356
1-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 1187851
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylamino)phenyl]acetamide
CID 4253738
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6132984
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 3572107
methyl 4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 6866746

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 3725690) is 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is Cc1ccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is KBXGELMRBQSDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-17-8-14-20(15-9-17)28-22(18-10-12-19(13-11-18)24(2,3)4)26-27-23(28)30-16-21(29)25(5,6)7/h8-15H,16H2,1-7H3.
What are the key properties of 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 421.61 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 3725690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).