N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine

C12H16N4 — CID 112596405

IUPACN,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine
SMILESCNc1nnc(Cc2ccccc2C)n1C
InChIInChI=1S/C12H16N4/c1-9-6-4-5-7-10(9)8-11-14-15-12(13-2)16(11)3/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyXTYJJLIDIKLCQJ-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.76
Rot. Bonds3

About N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine

N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 112596405) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID112596405
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC NameN,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine
SMILESCNc1nnc(Cc2ccccc2C)n1C
InChIInChI=1S/C12H16N4/c1-9-6-4-5-7-10(9)8-11-14-15-12(13-2)16(11)3/h4-7H,8H2,1-3H3,(H,13,15)
InChIKeyXTYJJLIDIKLCQJ-UHFFFAOYSA-N
XLogP1.76
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine (CID 112596405) is N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine is CNc1nnc(Cc2ccccc2C)n1C.
What is the InChIKey of N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is XTYJJLIDIKLCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-9-6-4-5-7-10(9)8-11-14-15-12(13-2)16(11)3/h4-7H,8H2,1-3H3,(H,13,15).
What are the key properties of N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine?
N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 216.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 112596405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).