(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone

C12H14N4O2 — CID 114213093

IUPAC(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)c1cccc(OC)c1N
InChIInChI=1S/C12H14N4O2/c1-3-16-9(7-14-15-16)12(17)8-5-4-6-10(18-2)11(8)13/h4-7H,3,13H2,1-2H3
InChIKeyJDTKWKGAHSHPKG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.12
Rot. Bonds4

About (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone

(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone (PubChem CID 114213093) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
PubChem CID114213093
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)c1cccc(OC)c1N
InChIInChI=1S/C12H14N4O2/c1-3-16-9(7-14-15-16)12(17)8-5-4-6-10(18-2)11(8)13/h4-7H,3,13H2,1-2H3
InChIKeyJDTKWKGAHSHPKG-UHFFFAOYSA-N
XLogP1.12
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-ethyltriazol-4-yl)-(2-methoxy-4-methylphenyl)methanone
CID 114213089
(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
CID 112742131
(5-chloro-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
CID 114213437
(2-amino-3-methoxyphenyl)-phenylmethanone
CID 18185399
(3-ethyltriazol-4-yl)-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 114213404
(2-amino-3-methoxyphenyl)-(3,5-difluorophenyl)methanone
CID 107469180
(2-amino-3-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 107469085
(1,3-diethylpyrazol-5-yl)-(2-fluoro-3-methoxyphenyl)methanone
CID 105123639
(2-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685541
2-amino-1-(2-amino-3-methoxyphenyl)ethanone
CID 105438693
(2-amino-3-methoxyphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 107469171
(2-amino-3-methoxyphenyl)-[3-(2-methylpropyl)phenyl]methanone
CID 107469289

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
The IUPAC name of (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone (CID 114213093) is (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone.
What is the SMILES notation for (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
The canonical SMILES for (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone is CCn1nncc1C(=O)c1cccc(OC)c1N.
What is the InChIKey of (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
The InChIKey is JDTKWKGAHSHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-16-9(7-14-15-16)12(17)8-5-4-6-10(18-2)11(8)13/h4-7H,3,13H2,1-2H3.
What are the key properties of (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone has a molecular weight of 246.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone is sourced from PubChem (CID 114213093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).