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

C21H23N3O2S — CID 51139539

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-24-19(14-16-8-6-5-7-9-16)22-23-21(24)27-15(2)20(25)17-10-12-18(26-3)13-11-17/h5-13,15H,4,14H2,1-3H3
InChIKeySHPSRWODDAFEFI-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.26
Rot. Bonds8

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 51139539) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
PubChem CID51139539
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCCn1c(Cc2ccccc2)nnc1SC(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-24-19(14-16-8-6-5-7-9-16)22-23-21(24)27-15(2)20(25)17-10-12-18(26-3)13-11-17/h5-13,15H,4,14H2,1-3H3
InChIKeySHPSRWODDAFEFI-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)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-(2,4,5-trimethylphenyl)propan-1-one
CID 16513812
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 78763293
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7442616
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 55665187
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
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]-N-(methylcarbamoyl)propanamide
CID 7681702
(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
(2S)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7447422
(2S)-1-(4-methoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7168932
(2R)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7370098

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one (CID 51139539) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one is CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is SHPSRWODDAFEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-24-19(14-16-8-6-5-7-9-16)22-23-21(24)27-15(2)20(25)17-10-12-18(26-3)13-11-17/h5-13,15H,4,14H2,1-3H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 381.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 51139539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).