2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride

C6H14Cl2N4 — CID 75493399

IUPAC2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
SMILESCC(CN)c1nncn1C.Cl.Cl
InChIInChI=1S/C6H12N4.2ClH/c1-5(3-7)6-9-8-4-10(6)2;;/h4-5H,3,7H2,1-2H3;2*1H
InChIKeyKJMBMYJMVPZEOC-UHFFFAOYSA-N
MW213.11 g/mol
LogP0.72
Rot. Bonds2

About 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride

2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride (PubChem CID 75493399) has the molecular formula C6H14Cl2N4 and a molecular weight of 213.11 g/mol. Its IUPAC name is 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
PubChem CID75493399
Molecular FormulaC6H14Cl2N4
Molecular Weight213.11 g/mol
Exact Mass212.06
IUPAC Name2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
SMILESCC(CN)c1nncn1C.Cl.Cl
InChIInChI=1S/C6H12N4.2ClH/c1-5(3-7)6-9-8-4-10(6)2;;/h4-5H,3,7H2,1-2H3;2*1H
InChIKeyKJMBMYJMVPZEOC-UHFFFAOYSA-N
XLogP0.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
The IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride (CID 75493399) is 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride.
What is the SMILES notation for 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
The canonical SMILES for 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride is CC(CN)c1nncn1C.Cl.Cl.
What is the InChIKey of 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
The InChIKey is KJMBMYJMVPZEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.2ClH/c1-5(3-7)6-9-8-4-10(6)2;;/h4-5H,3,7H2,1-2H3;2*1H.
What are the key properties of 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride has a molecular weight of 213.11 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 75493399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).