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

C16H17N5O — CID 6620940

IUPAC3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2nc(N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H17N5O/c1-22-14-9-7-12(8-10-14)11-18-16-19-15(17)21(20-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)
InChIKeyUCXBHMYECINVAI-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.47
Rot. Bonds5

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

3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine (PubChem CID 6620940) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
PubChem CID6620940
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine
SMILESCOc1ccc(CNc2nc(N)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H17N5O/c1-22-14-9-7-12(8-10-14)11-18-16-19-15(17)21(20-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)
InChIKeyUCXBHMYECINVAI-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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Related Compounds

Asp-6537
CID 9922739
(E)-N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 707935
7-(4-Methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662095
4-[5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 662205
7-(4-Methoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2999581
Benzenamine, 4-methyl-N-[2-[1-(4-methoxyphenyl)-5-tetrazolyl]ethenyl]-
CID 5377685
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-3-(4-methoxyphenyl)acrylamide
CID 707930
4-[5-(4-methoxyphenyl)-3,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 2921673
4-Methoxybenzaldehyde (4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazone
CID 9595403
1-[5-(4-Methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]-3-phenylurea
CID 118721483
3-(111C)methoxy-1,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 168287004
N-{5-[(4-methoxybenzyl)amino]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide
CID 6471255

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine (CID 6620940) is 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine is COc1ccc(CNc2nc(N)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
The InChIKey is UCXBHMYECINVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-22-14-9-7-12(8-10-14)11-18-16-19-15(17)21(20-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20).
What are the key properties of 3-N-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine?
3-N-[(4-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-[(4-methoxyphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 6620940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).