2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride

C4H11Cl2N5 — CID 2829133

IUPAC2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride
SMILESNc1n[nH]c(CC[NH3+])[nH+]1.[Cl-].[Cl-]
InChIInChI=1S/C4H9N5.2ClH/c5-2-1-3-7-4(6)9-8-3;;/h1-2,5H2,(H3,6,7,8,9);2*1H
InChIKeyWNKJGECUPKBBPV-UHFFFAOYSA-N
MW200.07 g/mol
LogP-8.40
Rot. Bonds2

About 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride

2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride (PubChem CID 2829133) has the molecular formula C4H11Cl2N5 and a molecular weight of 200.07 g/mol. Its IUPAC name is 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride.

Molecular Properties

Compound Name2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride
PubChem CID2829133
Molecular FormulaC4H11Cl2N5
Molecular Weight200.07 g/mol
Exact Mass199.04
IUPAC Name2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride
SMILESNc1n[nH]c(CC[NH3+])[nH+]1.[Cl-].[Cl-]
InChIInChI=1S/C4H9N5.2ClH/c5-2-1-3-7-4(6)9-8-3;;/h1-2,5H2,(H3,6,7,8,9);2*1H
InChIKeyWNKJGECUPKBBPV-UHFFFAOYSA-N
XLogP-8.40
TPSA96.48 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 5-8.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 16682443
3-(Beta-aminoethyl)-5-amino-1,2,4-triazole
CID 198348
3-ethyl-1H-1,2,4-triazol-5-amine
CID 1714204
5-[2-(methylamino)ethyl]-1H-1,2,4-triazol-3-amine;hydrobromide
CID 6602727
5-Amino-N-methyl-1H-1,2,4-triazole-3-ethanamine
CID 657726
2-(1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride
CID 19047800
2-(5-methyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 50988180
5-(aminomethyl)-1H-1,2,4-triazol-3-amine dihydrochloride
CID 53444473
Iem 760
CID 193439
2-(4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 54595645
5-(aminomethyl)-1H-1,2,4-triazol-3-amine hydrochloride
CID 56763135
1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 112756643

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride?
The IUPAC name of 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride (CID 2829133) is 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride.
What is the SMILES notation for 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride?
The canonical SMILES for 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride is Nc1n[nH]c(CC[NH3+])[nH+]1.[Cl-].[Cl-].
What is the InChIKey of 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride?
The InChIKey is WNKJGECUPKBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N5.2ClH/c5-2-1-3-7-4(6)9-8-3;;/h1-2,5H2,(H3,6,7,8,9);2*1H.
What are the key properties of 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride?
2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride has a molecular weight of 200.07 g/mol, XLogP of -8.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1H-1,2,4-triazol-4-ium-5-yl)ethylazanium dichloride is sourced from PubChem (CID 2829133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).