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

C6H14Cl2N4 — CID 119030842

IUPAC3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.Cn1cnnc1CCCN
InChIInChI=1S/C6H12N4.2ClH/c1-10-5-8-9-6(10)3-2-4-7;;/h5H,2-4,7H2,1H3;2*1H
InChIKeyOXTHJNIYPKELQQ-UHFFFAOYSA-N
MW213.11 g/mol
LogP0.55
Rot. Bonds3

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

3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride (PubChem CID 119030842) has the molecular formula C6H14Cl2N4 and a molecular weight of 213.11 g/mol. Its IUPAC name is 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
PubChem CID119030842
Molecular FormulaC6H14Cl2N4
Molecular Weight213.11 g/mol
Exact Mass212.06
IUPAC Name3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.Cn1cnnc1CCCN
InChIInChI=1S/C6H12N4.2ClH/c1-10-5-8-9-6(10)3-2-4-7;;/h5H,2-4,7H2,1H3;2*1H
InChIKeyOXTHJNIYPKELQQ-UHFFFAOYSA-N
XLogP0.55
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
The IUPAC name of 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride (CID 119030842) is 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
The canonical SMILES for 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride is Cl.Cl.Cn1cnnc1CCCN.
What is the InChIKey of 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
The InChIKey is OXTHJNIYPKELQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.2ClH/c1-10-5-8-9-6(10)3-2-4-7;;/h5H,2-4,7H2,1H3;2*1H.
What are the key properties of 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride?
3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride has a molecular weight of 213.11 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 119030842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).