[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride

C10H14Cl2N4 — CID 71779090

IUPAC[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCc1ccc(-n2cnnc2CN)cc1.Cl.Cl
InChIInChI=1S/C10H12N4.2ClH/c1-8-2-4-9(5-3-8)14-7-12-13-10(14)6-11;;/h2-5,7H,6,11H2,1H3;2*1H
InChIKeyHBSMJPRHEWBHMV-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.88
Rot. Bonds2

About [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride

[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride (PubChem CID 71779090) has the molecular formula C10H14Cl2N4 and a molecular weight of 261.16 g/mol. Its IUPAC name is [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
PubChem CID71779090
Molecular FormulaC10H14Cl2N4
Molecular Weight261.16 g/mol
Exact Mass260.06
IUPAC Name[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCc1ccc(-n2cnnc2CN)cc1.Cl.Cl
InChIInChI=1S/C10H12N4.2ClH/c1-8-2-4-9(5-3-8)14-7-12-13-10(14)6-11;;/h2-5,7H,6,11H2,1H3;2*1H
InChIKeyHBSMJPRHEWBHMV-UHFFFAOYSA-N
XLogP1.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The IUPAC name of [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride (CID 71779090) is [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride is Cc1ccc(-n2cnnc2CN)cc1.Cl.Cl.
What is the InChIKey of [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The InChIKey is HBSMJPRHEWBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4.2ClH/c1-8-2-4-9(5-3-8)14-7-12-13-10(14)6-11;;/h2-5,7H,6,11H2,1H3;2*1H.
What are the key properties of [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride has a molecular weight of 261.16 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 71779090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).