3-benzyltriazol-4-amine

C9H10N4 — CID 23361771

IUPAC3-benzyltriazol-4-amine
SMILESNc1cnnn1Cc1ccccc1
InChIInChI=1S/C9H10N4/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7,10H2
InChIKeyQRRQLTWAXIGSDK-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.91
Rot. Bonds2

About 3-benzyltriazol-4-amine

3-benzyltriazol-4-amine (PubChem CID 23361771) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 3-benzyltriazol-4-amine.

Molecular Properties

Compound Name3-benzyltriazol-4-amine
PubChem CID23361771
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name3-benzyltriazol-4-amine
SMILESNc1cnnn1Cc1ccccc1
InChIInChI=1S/C9H10N4/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7,10H2
InChIKeyQRRQLTWAXIGSDK-UHFFFAOYSA-N
XLogP0.91
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyltriazol-4-amine?
The IUPAC name of 3-benzyltriazol-4-amine (CID 23361771) is 3-benzyltriazol-4-amine.
What is the SMILES notation for 3-benzyltriazol-4-amine?
The canonical SMILES for 3-benzyltriazol-4-amine is Nc1cnnn1Cc1ccccc1.
What is the InChIKey of 3-benzyltriazol-4-amine?
The InChIKey is QRRQLTWAXIGSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-9-6-11-12-13(9)7-8-4-2-1-3-5-8/h1-6H,7,10H2.
What are the key properties of 3-benzyltriazol-4-amine?
3-benzyltriazol-4-amine has a molecular weight of 174.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyltriazol-4-amine is sourced from PubChem (CID 23361771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).