2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone

C28H28ClN3OS — CID 2448554

IUPAC2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)cc1C
InChIInChI=1S/C28H28ClN3OS/c1-17(2)23-8-6-7-9-25(23)32-27(21-10-12-22(29)13-11-21)30-31-28(32)34-16-26(33)24-15-19(4)18(3)14-20(24)5/h6-15,17H,16H2,1-5H3
InChIKeyAGIHDCMCGMZFGQ-UHFFFAOYSA-N
MW490.07 g/mol
LogP7.61
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone

2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 2448554) has the molecular formula C28H28ClN3OS and a molecular weight of 490.07 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID2448554
Molecular FormulaC28H28ClN3OS
Molecular Weight490.07 g/mol
Exact Mass489.16
IUPAC Name2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)cc1C
InChIInChI=1S/C28H28ClN3OS/c1-17(2)23-8-6-7-9-25(23)32-27(21-10-12-22(29)13-11-21)30-31-28(32)34-16-26(33)24-15-19(4)18(3)14-20(24)5/h6-15,17H,16H2,1-5H3
InChIKeyAGIHDCMCGMZFGQ-UHFFFAOYSA-N
XLogP7.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51477169
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2600055
2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2365013
2-[[5-(2,4-dichlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 2424534
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119154
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 2402293
1-(3,4-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526505
1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30761000
N-(5-chloro-2-methylphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526569
methyl 2-[[2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2464163
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-piperidin-1-ylsulfonylphenyl)acetamide
CID 23792755

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 2448554) is 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2C(C)C)cc1C.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is AGIHDCMCGMZFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3OS/c1-17(2)23-8-6-7-9-25(23)32-27(21-10-12-22(29)13-11-21)30-31-28(32)34-16-26(33)24-15-19(4)18(3)14-20(24)5/h6-15,17H,16H2,1-5H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 490.07 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 2448554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).