[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

C18H18N4O4 — CID 4692933

IUPAC[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C18H18N4O4/c1-24-13-7-4-11(5-8-13)16-20-18(19)22(21-16)17(23)12-6-9-14(25-2)15(10-12)26-3/h4-10H,1-3H3,(H2,19,20,21)
InChIKeyNXCZAKFDRORTKW-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.24
Rot. Bonds5

About [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone

[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 4692933) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID4692933
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(-c2nc(N)n(C(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C18H18N4O4/c1-24-13-7-4-11(5-8-13)16-20-18(19)22(21-16)17(23)12-6-9-14(25-2)15(10-12)26-3/h4-10H,1-3H3,(H2,19,20,21)
InChIKeyNXCZAKFDRORTKW-UHFFFAOYSA-N
XLogP2.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone
CID 753273
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone
CID 753286
[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 46269691
(5-amino-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone
CID 118796828
(5-amino-3-methylpyrazol-1-yl)-(4-methoxyphenyl)methanone
CID 91256750
[3-(4-chlorophenyl)-5-(furan-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1296965
[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 50751012
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708612
1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 53003435
(3,4-dimethoxyphenyl)-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456302

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 4692933) is [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(-c2nc(N)n(C(=O)c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is NXCZAKFDRORTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-24-13-7-4-11(5-8-13)16-20-18(19)22(21-16)17(23)12-6-9-14(25-2)15(10-12)26-3/h4-10H,1-3H3,(H2,19,20,21).
What are the key properties of [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone?
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 354.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 4692933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).