2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine

C13H18N4O — CID 162403536

IUPAC2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
SMILESCCCCn1nc(-c2ccc(OC)cc2)nc1N
InChIInChI=1S/C13H18N4O/c1-3-4-9-17-13(14)15-12(16-17)10-5-7-11(18-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16)
InChIKeyGNHODFXHORZGRL-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.34
Rot. Bonds5

About 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine

2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 162403536) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID162403536
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
SMILESCCCCn1nc(-c2ccc(OC)cc2)nc1N
InChIInChI=1S/C13H18N4O/c1-3-4-9-17-13(14)15-12(16-17)10-5-7-11(18-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16)
InChIKeyGNHODFXHORZGRL-UHFFFAOYSA-N
XLogP2.34
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone
CID 753273
3-butyl-5-(4-methoxyphenyl)-2-methylimidazol-4-amine
CID 55047732
2-butyl-6-(4-methoxyphenyl)pyridazin-3-imine;hydrobromide
CID 46919112
5-(4-methoxyphenyl)-1-octylimidazol-2-amine
CID 50941070
3-(4-methoxyphenyl)-1-propylpyrazol-5-amine
CID 61265330
4-(4-methoxyphenyl)-6-propyl-1,3,5-triazin-2-amine
CID 55250868
2-butyl-6-(4-methoxyphenyl)-4-(sulfanylmethyl)pyridazin-3-one
CID 82447182
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
1-bromo-4-butyl-8-(4-methoxyphenyl)-5H-[1,2,4]triazolo[5,1-f]purine
CID 141193354
1-butyl-6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 10358097
11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653855
2,4,6-tris[4-(4-methoxyphenyl)phenyl]-1,3,5-triazine
CID 20652062

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine (CID 162403536) is 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine is CCCCn1nc(-c2ccc(OC)cc2)nc1N.
What is the InChIKey of 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is GNHODFXHORZGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-4-9-17-13(14)15-12(16-17)10-5-7-11(18-2)8-6-10/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine?
2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 246.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 162403536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).