(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride

C9H12Cl2N4 — CID 71779094

IUPAC(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
SMILESCl.Cl.NCc1nncn1-c1ccccc1
InChIInChI=1S/C9H10N4.2ClH/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8;;/h1-5,7H,6,10H2;2*1H
InChIKeyPIBDLPHXFGVLQT-UHFFFAOYSA-N
MW247.13 g/mol
LogP1.57
Rot. Bonds2

About (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride

(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride (PubChem CID 71779094) has the molecular formula C9H12Cl2N4 and a molecular weight of 247.13 g/mol. Its IUPAC name is (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride.

Molecular Properties

Compound Name(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
PubChem CID71779094
Molecular FormulaC9H12Cl2N4
Molecular Weight247.13 g/mol
Exact Mass246.04
IUPAC Name(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
SMILESCl.Cl.NCc1nncn1-c1ccccc1
InChIInChI=1S/C9H10N4.2ClH/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8;;/h1-5,7H,6,10H2;2*1H
InChIKeyPIBDLPHXFGVLQT-UHFFFAOYSA-N
XLogP1.57
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 139034447
2-methyl-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-amine
CID 81071078
[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methanamine
CID 82396636
4-phenyl-1,2,4-triazol-3-amine
CID 12949094
3-(2-methylbutyl)-4-phenyl-1,2,4-triazole
CID 114877681
(1-phenylimidazol-2-yl)methanamine;hydrochloride
CID 162422854
4-phenyl-3-(propoxymethyl)-1,2,4-triazole
CID 107944041
N-[(1-methoxycyclopropyl)methyl]-1-(4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 167902441
5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62711798
N-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
CID 56712267
3-[(3-bromophenyl)methyl]-4-phenyl-1,2,4-triazole
CID 115393272
3-(2-cyclohexylethyl)-4-phenyl-1,2,4-triazole
CID 115393404

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The IUPAC name of (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride (CID 71779094) is (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride.
What is the SMILES notation for (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The canonical SMILES for (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride is Cl.Cl.NCc1nncn1-c1ccccc1.
What is the InChIKey of (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The InChIKey is PIBDLPHXFGVLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.2ClH/c10-6-9-12-11-7-13(9)8-4-2-1-3-5-8;;/h1-5,7H,6,10H2;2*1H.
What are the key properties of (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
(4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride has a molecular weight of 247.13 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride is sourced from PubChem (CID 71779094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).