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

C5H12Cl2N4 — CID 138040989

IUPAC3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCc1cn[nH]n1
InChIInChI=1S/C5H10N4.2ClH/c6-3-1-2-5-4-7-9-8-5;;/h4H,1-3,6H2,(H,7,8,9);2*1H
InChIKeyDRBKNJZEDPGFNG-UHFFFAOYSA-N
MW199.08 g/mol
LogP0.54
Rot. Bonds3

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

3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride (PubChem CID 138040989) has the molecular formula C5H12Cl2N4 and a molecular weight of 199.08 g/mol. Its IUPAC name is 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride
PubChem CID138040989
Molecular FormulaC5H12Cl2N4
Molecular Weight199.08 g/mol
Exact Mass198.04
IUPAC Name3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCc1cn[nH]n1
InChIInChI=1S/C5H10N4.2ClH/c6-3-1-2-5-4-7-9-8-5;;/h4H,1-3,6H2,(H,7,8,9);2*1H
InChIKeyDRBKNJZEDPGFNG-UHFFFAOYSA-N
XLogP0.54
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-1,2,3-triazol-4-yl)ethan-1-amine dihydrochloride
CID 66992947
1-(1H-1,2,3-triazol-4-yl)ethan-1-amine hydrochloride
CID 118497027
3-(1H-1,2,3-triazol-4-yl)propan-1-amine
CID 57177127
4-octyl-2H-triazole
CID 254046
4-(1H-1,2,3-triazol-4-yl)piperidine dihydrochloride
CID 75467561
3-(2-methyl-2H-1,2,3-triazol-4-yl)propan-1-amine
CID 119032119
4-cyclopropyl-1H-1,2,3-triazole hydrochloride
CID 121553542
2-methyl-1-(1H-1,2,3-triazol-4-yl)propan-1-amine hydrochloride
CID 145874776
4-hexyl-2H-triazole
CID 254042
4-decyl-2H-triazole
CID 256339
4-nonyl-2H-triazole
CID 256340
4-Dodecyl-1,2,3-triazole
CID 10776277

Frequently Asked Questions

What is the IUPAC name of 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride?
The IUPAC name of 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride (CID 138040989) is 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride?
The canonical SMILES for 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride is Cl.Cl.NCCCc1cn[nH]n1.
What is the InChIKey of 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride?
The InChIKey is DRBKNJZEDPGFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4.2ClH/c6-3-1-2-5-4-7-9-8-5;;/h4H,1-3,6H2,(H,7,8,9);2*1H.
What are the key properties of 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride?
3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride has a molecular weight of 199.08 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-yl)propan-1-amine;dihydrochloride is sourced from PubChem (CID 138040989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).