5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine

C16H17N5O — CID 10494092

IUPAC5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine
SMILESCOc1ccc(NCc2c(-c3ccccc3)nnn2N)cc1
InChIInChI=1S/C16H17N5O/c1-22-14-9-7-13(8-10-14)18-11-15-16(19-20-21(15)17)12-5-3-2-4-6-12/h2-10,18H,11,17H2,1H3
InChIKeyVXDNWKWMTRBREB-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.28
Rot. Bonds5

About 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine

5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine (PubChem CID 10494092) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine
PubChem CID10494092
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine
SMILESCOc1ccc(NCc2c(-c3ccccc3)nnn2N)cc1
InChIInChI=1S/C16H17N5O/c1-22-14-9-7-13(8-10-14)18-11-15-16(19-20-21(15)17)12-5-3-2-4-6-12/h2-10,18H,11,17H2,1H3
InChIKeyVXDNWKWMTRBREB-UHFFFAOYSA-N
XLogP2.28
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine?
The IUPAC name of 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine (CID 10494092) is 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine is COc1ccc(NCc2c(-c3ccccc3)nnn2N)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine?
The InChIKey is VXDNWKWMTRBREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-22-14-9-7-13(8-10-14)18-11-15-16(19-20-21(15)17)12-5-3-2-4-6-12/h2-10,18H,11,17H2,1H3.
What are the key properties of 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine?
5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine has a molecular weight of 295.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]-4-phenyltriazol-1-amine is sourced from PubChem (CID 10494092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).