(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride

C9H11ClN4 — CID 47002533

IUPAC(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride
SMILESCl.NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H10N4.ClH/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;/h1-5H,6,10H2,(H,11,12,13);1H
InChIKeyQHLKYMIYCFIAAG-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.35
Rot. Bonds2

About (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride

(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride (PubChem CID 47002533) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride
PubChem CID47002533
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride
SMILESCl.NCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C9H10N4.ClH/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;/h1-5H,6,10H2,(H,11,12,13);1H
InChIKeyQHLKYMIYCFIAAG-UHFFFAOYSA-N
XLogP1.35
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride?
The IUPAC name of (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride (CID 47002533) is (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride.
What is the SMILES notation for (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride?
The canonical SMILES for (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride is Cl.NCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride?
The InChIKey is QHLKYMIYCFIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.ClH/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;/h1-5H,6,10H2,(H,11,12,13);1H.
What are the key properties of (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride?
(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride has a molecular weight of 210.67 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine;hydrochloride is sourced from PubChem (CID 47002533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).