1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

C20H21N3O2S — CID 2087960

IUPAC1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H21N3O2S/c1-4-25-18-11-10-16(14(2)24)12-17(18)13-26-20-22-21-19(23(20)3)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3
InChIKeyXLNUPEDLVTYRBH-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.38
Rot. Bonds7

About 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 2087960) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID2087960
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C20H21N3O2S/c1-4-25-18-11-10-16(14(2)24)12-17(18)13-26-20-22-21-19(23(20)3)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3
InChIKeyXLNUPEDLVTYRBH-UHFFFAOYSA-N
XLogP4.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7690393
1-[4-ethoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2663085
1-[3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2636406
1-[3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7624078
1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 112776997
1-[3-[[4-(3,4-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 2419949
1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2537534
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
1-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 9273263
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 2087960) is 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is XLNUPEDLVTYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-25-18-11-10-16(14(2)24)12-17(18)13-26-20-22-21-19(23(20)3)15-8-6-5-7-9-15/h5-12H,4,13H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2087960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).