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

C5H12Cl2N4 — CID 53398793

IUPAC3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cncn1
InChIInChI=1S/C5H10N4.2ClH/c6-2-1-3-9-5-7-4-8-9;;/h4-5H,1-3,6H2;2*1H
InChIKeyBMJQQUUJHMCHAQ-UHFFFAOYSA-N
MW199.09 g/mol
LogP0.47
Rot. Bonds3

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

3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride (PubChem CID 53398793) has the molecular formula C5H12Cl2N4 and a molecular weight of 199.09 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride
PubChem CID53398793
Molecular FormulaC5H12Cl2N4
Molecular Weight199.09 g/mol
Exact Mass198.04
IUPAC Name3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cncn1
InChIInChI=1S/C5H10N4.2ClH/c6-2-1-3-9-5-7-4-8-9;;/h4-5H,1-3,6H2;2*1H
InChIKeyBMJQQUUJHMCHAQ-UHFFFAOYSA-N
XLogP0.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.09
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride?
The IUPAC name of 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride (CID 53398793) is 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride is Cl.Cl.NCCCn1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride?
The InChIKey is BMJQQUUJHMCHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4.2ClH/c6-2-1-3-9-5-7-4-8-9;;/h4-5H,1-3,6H2;2*1H.
What are the key properties of 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride?
3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride has a molecular weight of 199.09 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 53398793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).