N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

C17H19N5 — CID 851516

IUPACN-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C17H19N5/c1-13-2-4-14(5-3-13)10-18-16-8-6-15(7-9-16)11-19-17-20-12-21-22-17/h2-9,12,18H,10-11H2,1H3,(H2,19,20,21,22)
InChIKeyAIGUYFAIAIMIAI-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.34
Rot. Bonds6

About N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine

N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 851516) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID851516
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC NameN-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1
InChIInChI=1S/C17H19N5/c1-13-2-4-14(5-3-13)10-18-16-8-6-15(7-9-16)11-19-17-20-12-21-22-17/h2-9,12,18H,10-11H2,1H3,(H2,19,20,21,22)
InChIKeyAIGUYFAIAIMIAI-UHFFFAOYSA-N
XLogP3.34
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine (CID 851516) is N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is Cc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is AIGUYFAIAIMIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-13-2-4-14(5-3-13)10-18-16-8-6-15(7-9-16)11-19-17-20-12-21-22-17/h2-9,12,18H,10-11H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 293.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylphenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 851516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).