5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine

C15H15N5O — CID 43826589

IUPAC5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
SMILESCOc1cccc(-c2nc(-c3cc(N)cc(N)c3)n[nH]2)c1
InChIInChI=1S/C15H15N5O/c1-21-13-4-2-3-9(7-13)14-18-15(20-19-14)10-5-11(16)8-12(17)6-10/h2-8H,16-17H2,1H3,(H,18,19,20)
InChIKeyZAJCWKDUWIWAHC-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.31
Rot. Bonds3

About 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine

5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine (PubChem CID 43826589) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
PubChem CID43826589
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
SMILESCOc1cccc(-c2nc(-c3cc(N)cc(N)c3)n[nH]2)c1
InChIInChI=1S/C15H15N5O/c1-21-13-4-2-3-9(7-13)14-18-15(20-19-14)10-5-11(16)8-12(17)6-10/h2-8H,16-17H2,1H3,(H,18,19,20)
InChIKeyZAJCWKDUWIWAHC-UHFFFAOYSA-N
XLogP2.31
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The IUPAC name of 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine (CID 43826589) is 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine.
What is the SMILES notation for 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The canonical SMILES for 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine is COc1cccc(-c2nc(-c3cc(N)cc(N)c3)n[nH]2)c1.
What is the InChIKey of 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
The InChIKey is ZAJCWKDUWIWAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-21-13-4-2-3-9(7-13)14-18-15(20-19-14)10-5-11(16)8-12(17)6-10/h2-8H,16-17H2,1H3,(H,18,19,20).
What are the key properties of 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine?
5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine has a molecular weight of 281.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 43826589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).