3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine

C16H17N5O — CID 3596504

IUPAC3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1CNc1nc(N)n(-c2ccccc2)n1
InChIInChI=1S/C16H17N5O/c1-22-14-10-6-5-7-12(14)11-18-16-19-15(17)21(20-16)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,17,18,19,20)
InChIKeyCWFPWKAHYMMYLN-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.47
Rot. Bonds5

About 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine

3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 3596504) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID3596504
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccccc1CNc1nc(N)n(-c2ccccc2)n1
InChIInChI=1S/C16H17N5O/c1-22-14-10-6-5-7-12(14)11-18-16-19-15(17)21(20-16)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,17,18,19,20)
InChIKeyCWFPWKAHYMMYLN-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine (CID 3596504) is 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine is COc1ccccc1CNc1nc(N)n(-c2ccccc2)n1.
What is the InChIKey of 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is CWFPWKAHYMMYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-22-14-10-6-5-7-12(14)11-18-16-19-15(17)21(20-16)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H3,17,18,19,20).
What are the key properties of 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine has a molecular weight of 295.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 3596504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).