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

C11H15N5 — CID 112597117

IUPAC5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(Cc2ccccc2N)n1C
InChIInChI=1S/C11H15N5/c1-13-11-15-14-10(16(11)2)7-8-5-3-4-6-9(8)12/h3-6H,7,12H2,1-2H3,(H,13,15)
InChIKeyRVRDELTXLWGACJ-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.03
Rot. Bonds3

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

5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 112597117) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID112597117
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCNc1nnc(Cc2ccccc2N)n1C
InChIInChI=1S/C11H15N5/c1-13-11-15-14-10(16(11)2)7-8-5-3-4-6-9(8)12/h3-6H,7,12H2,1-2H3,(H,13,15)
InChIKeyRVRDELTXLWGACJ-UHFFFAOYSA-N
XLogP1.03
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine (CID 112597117) is 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine is CNc1nnc(Cc2ccccc2N)n1C.
What is the InChIKey of 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is RVRDELTXLWGACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-13-11-15-14-10(16(11)2)7-8-5-3-4-6-9(8)12/h3-6H,7,12H2,1-2H3,(H,13,15).
What are the key properties of 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine?
5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 217.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminophenyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112597117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).