2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

C19H18N6O2S — CID 1165931

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIInChI=1S/C19H18N6O2S/c1-24-18(11-25-16-6-4-3-5-15(16)20-23-25)21-22-19(24)28-12-17(26)13-7-9-14(27-2)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyJJFJFDBDPWEXKA-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.59
Rot. Bonds7

About 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 1165931) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID1165931
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1
InChIInChI=1S/C19H18N6O2S/c1-24-18(11-25-16-6-4-3-5-15(16)20-23-25)21-22-19(24)28-12-17(26)13-7-9-14(27-2)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyJJFJFDBDPWEXKA-UHFFFAOYSA-N
XLogP2.59
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 1241061
(4-methoxyphenyl)(1-propyl-1H-benzimidazol-2-yl)methanone
CID 711823
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
2-(5-Benzoimidazol-1-ylmethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 649098
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 654433
1-{1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]ethanone
CID 1234972
N-tert-Butyl-2-{2-[2-(4-methoxy-phenyl)-2-oxo-ethylsulfanyl]-benzoimidazol-1-yl}-acetamide
CID 3224631
N-((5-((2-(indolin-1-yl)-2-oxoethyl)thio)-4-phenethyl-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 4620308
1-{1-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-3-phenyl-2-propen-1-one
CID 5832237
2-{[4-allyl-5-(1H-1,2,3-benzotriazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(2-methoxybenzylidene)acetohydrazide
CID 9618040
2-(2-Benzoylbenzimidazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 45029092
(4-methoxyphenyl)[1-(propan-2-yl)-1H-benzimidazol-2-yl]methanone
CID 842418

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 1165931) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)cc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is JJFJFDBDPWEXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-24-18(11-25-16-6-4-3-5-15(16)20-23-25)21-22-19(24)28-12-17(26)13-7-9-14(27-2)10-8-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 394.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 1165931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).