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

C11H16Cl2N4 — CID 72716180

IUPACN-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCNCc1nncn1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C11H14N4.2ClH/c1-9-3-5-10(6-4-9)15-8-13-14-11(15)7-12-2;;/h3-6,8,12H,7H2,1-2H3;2*1H
InChIKeyDRRIMJBNAFNQOJ-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.14
Rot. Bonds3

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

N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride (PubChem CID 72716180) has the molecular formula C11H16Cl2N4 and a molecular weight of 275.18 g/mol. Its IUPAC name is N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
PubChem CID72716180
Molecular FormulaC11H16Cl2N4
Molecular Weight275.18 g/mol
Exact Mass274.08
IUPAC NameN-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride
SMILESCNCc1nncn1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C11H14N4.2ClH/c1-9-3-5-10(6-4-9)15-8-13-14-11(15)7-12-2;;/h3-6,8,12H,7H2,1-2H3;2*1H
InChIKeyDRRIMJBNAFNQOJ-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The IUPAC name of N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride (CID 72716180) is N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The canonical SMILES for N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride is CNCc1nncn1-c1ccc(C)cc1.Cl.Cl.
What is the InChIKey of N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
The InChIKey is DRRIMJBNAFNQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4.2ClH/c1-9-3-5-10(6-4-9)15-8-13-14-11(15)7-12-2;;/h3-6,8,12H,7H2,1-2H3;2*1H.
What are the key properties of N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride?
N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride has a molecular weight of 275.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 72716180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).