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

C19H19N3O2S — CID 2528634

IUPAC1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-13(23)15-9-10-18(24-3)16(11-15)12-25-19-21-20-14(2)22(19)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3
InChIKeyUZTYPUXJLCZXKM-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.08
Rot. Bonds6

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

1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 2528634) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID2528634
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nnc(C)n1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-13(23)15-9-10-18(24-3)16(11-15)12-25-19-21-20-14(2)22(19)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3
InChIKeyUZTYPUXJLCZXKM-UHFFFAOYSA-N
XLogP4.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cambridge id 6959903
CID 1277248
1-[3-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4-methoxyphenyl]ethanone
CID 2296200
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
N-(3-Acetyl-phenyl)-2-[4-(2-methoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653773
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 654433
2-({5-[(4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
CID 990645
4-[5-(2-Oxo-2-phenyl-ethylsulfanyl)-4-phenyl-4H-[1,2,4]triazol-3-ylmethoxy]-benzonitrile
CID 1144019
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 1266204
(4-chlorophenyl)(5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furyl)methanone
CID 1267712
1-(4-methoxyphenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1336425
1-(4-chlorophenyl)-2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2197810

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 2528634) is 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nnc(C)n1-c1ccccc1.
What is the InChIKey of 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is UZTYPUXJLCZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13(23)15-9-10-18(24-3)16(11-15)12-25-19-21-20-14(2)22(19)17-7-5-4-6-8-17/h4-11H,12H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 353.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2528634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).