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

C16H18ClN5 — CID 6603290

IUPAC3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride
SMILESCc1ccccc1CNc1nc(N)n(-c2ccccc2)n1.Cl
InChIInChI=1S/C16H17N5.ClH/c1-12-7-5-6-8-13(12)11-18-16-19-15(17)21(20-16)14-9-3-2-4-10-14;/h2-10H,11H2,1H3,(H3,17,18,19,20);1H
InChIKeyLIZGNERMVRHFDP-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.19
Rot. Bonds4

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

3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride (PubChem CID 6603290) has the molecular formula C16H18ClN5 and a molecular weight of 315.81 g/mol. Its IUPAC name is 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride
PubChem CID6603290
Molecular FormulaC16H18ClN5
Molecular Weight315.81 g/mol
Exact Mass315.13
IUPAC Name3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride
SMILESCc1ccccc1CNc1nc(N)n(-c2ccccc2)n1.Cl
InChIInChI=1S/C16H17N5.ClH/c1-12-7-5-6-8-13(12)11-18-16-19-15(17)21(20-16)14-9-3-2-4-10-14;/h2-10H,11H2,1H3,(H3,17,18,19,20);1H
InChIKeyLIZGNERMVRHFDP-UHFFFAOYSA-N
XLogP3.19
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride?
The IUPAC name of 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride (CID 6603290) is 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride.
What is the SMILES notation for 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride?
The canonical SMILES for 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride is Cc1ccccc1CNc1nc(N)n(-c2ccccc2)n1.Cl.
What is the InChIKey of 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride?
The InChIKey is LIZGNERMVRHFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5.ClH/c1-12-7-5-6-8-13(12)11-18-16-19-15(17)21(20-16)14-9-3-2-4-10-14;/h2-10H,11H2,1H3,(H3,17,18,19,20);1H.
What are the key properties of 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride?
3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride has a molecular weight of 315.81 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-methylphenyl)methyl]-1-phenyl-1,2,4-triazole-3,5-diamine;hydrochloride is sourced from PubChem (CID 6603290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).