5-benzyl-1H-1,2,4-triazol-3-amine

C9H10N4 — CID 1116697

IUPAC5-benzyl-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C9H10N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyQGLMSZQOJZAPSZ-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.98
Rot. Bonds2

About 5-benzyl-1H-1,2,4-triazol-3-amine

5-benzyl-1H-1,2,4-triazol-3-amine (PubChem CID 1116697) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 5-benzyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-benzyl-1H-1,2,4-triazol-3-amine
PubChem CID1116697
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name5-benzyl-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C9H10N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyQGLMSZQOJZAPSZ-UHFFFAOYSA-N
XLogP0.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-benzyl-1H-1,2,4-triazol-3-amine (CID 1116697) is 5-benzyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-benzyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-benzyl-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-1H-1,2,4-triazol-3-amine?
The InChIKey is QGLMSZQOJZAPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13).
What are the key properties of 5-benzyl-1H-1,2,4-triazol-3-amine?
5-benzyl-1H-1,2,4-triazol-3-amine has a molecular weight of 174.21 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 1116697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).