2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

C23H27N3OS — CID 16513812

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C23H27N3OS/c1-6-26-21(14-19-10-8-7-9-11-19)24-25-23(26)28-18(5)22(27)20-13-16(3)15(2)12-17(20)4/h7-13,18H,6,14H2,1-5H3
InChIKeyGJHQOGRZMVAAQF-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.18
Rot. Bonds7

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 16513812) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID16513812
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C23H27N3OS/c1-6-26-21(14-19-10-8-7-9-11-19)24-25-23(26)28-18(5)22(27)20-13-16(3)15(2)12-17(20)4/h7-13,18H,6,14H2,1-5H3
InChIKeyGJHQOGRZMVAAQF-UHFFFAOYSA-N
XLogP5.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one with MolForge

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Related Compounds

(2S)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 7681739
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 51139539
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 4963473
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7681743
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7681690
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369171
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55524330
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7681734
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 51574394

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (CID 16513812) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is GJHQOGRZMVAAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-6-26-21(14-19-10-8-7-9-11-19)24-25-23(26)28-18(5)22(27)20-13-16(3)15(2)12-17(20)4/h7-13,18H,6,14H2,1-5H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 393.56 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 16513812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).