2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one

C21H23N3O2S — CID 4588188

IUPAC2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)C(C)Sc2nncn2-c2ccccc2OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-7-16-10-12-17(13-11-16)20(25)15(2)27-21-23-22-14-24(21)18-8-5-6-9-19(18)26-3/h5-6,8-15H,4,7H2,1-3H3
InChIKeyNAUJEOBXRNDOQS-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.59
Rot. Bonds8

About 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one

2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one (PubChem CID 4588188) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
PubChem CID4588188
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one
SMILESCCCc1ccc(C(=O)C(C)Sc2nncn2-c2ccccc2OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-7-16-10-12-17(13-11-16)20(25)15(2)27-21-23-22-14-24(21)18-8-5-6-9-19(18)26-3/h5-6,8-15H,4,7H2,1-3H3
InChIKeyNAUJEOBXRNDOQS-UHFFFAOYSA-N
XLogP4.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one with MolForge

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Related Compounds

(2R)-1-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263029
(2R)-N-(4-acetylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7871639
(2S)-N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2111881
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9455725
1-(4-ethylphenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 18085602
(2S)-N-(furan-2-ylmethyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7871695
(2S)-1-(4-tert-butylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263007
(2R)-N-(3-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40679669
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2091459
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51235735
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 40646917
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7871672

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
The IUPAC name of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one (CID 4588188) is 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one.
What is the SMILES notation for 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
The canonical SMILES for 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one is CCCc1ccc(C(=O)C(C)Sc2nncn2-c2ccccc2OC)cc1.
What is the InChIKey of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
The InChIKey is NAUJEOBXRNDOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-7-16-10-12-17(13-11-16)20(25)15(2)27-21-23-22-14-24(21)18-8-5-6-9-19(18)26-3/h5-6,8-15H,4,7H2,1-3H3.
What are the key properties of 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one?
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one has a molecular weight of 381.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)propan-1-one is sourced from PubChem (CID 4588188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).