5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate

C7H10ClN5O — CID 139080430

IUPAC5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate
SMILESNc1n[nH]c(-c2cc[nH+]cc2)n1.O.[Cl-]
InChIInChI=1S/C7H7N5.ClH.H2O/c8-7-10-6(11-12-7)5-1-3-9-4-2-5;;/h1-4H,(H3,8,10,11,12);1H;1H2
InChIKeyLEZJCGNOVPKOOR-UHFFFAOYSA-N
MW215.64 g/mol
LogP-3.95
Rot. Bonds1

About 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate

5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate (PubChem CID 139080430) has the molecular formula C7H10ClN5O and a molecular weight of 215.64 g/mol. Its IUPAC name is 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate.

Molecular Properties

Compound Name5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate
PubChem CID139080430
Molecular FormulaC7H10ClN5O
Molecular Weight215.64 g/mol
Exact Mass215.06
IUPAC Name5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate
SMILESNc1n[nH]c(-c2cc[nH+]cc2)n1.O.[Cl-]
InChIInChI=1S/C7H7N5.ClH.H2O/c8-7-10-6(11-12-7)5-1-3-9-4-2-5;;/h1-4H,(H3,8,10,11,12);1H;1H2
InChIKeyLEZJCGNOVPKOOR-UHFFFAOYSA-N
XLogP-3.95
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 5-3.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-1H-1,2,4-triazol-3-amine
CID 139075773
5-(4-fluorophenyl)-1H-1,2,4-triazol-3-amine;hydrochloride
CID 2858656
4-(3-amino-1H-1,2,4-triazol-5-yl)pyridine-2,6-diamine
CID 12889444
5-(3-amino-1H-1,2,4-triazol-5-yl)benzene-1,3-diol
CID 107703091
N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 3057114
5-(3-amino-4-fluorophenyl)-1H-1,2,4-triazol-3-amine
CID 61319952
5-(3-bromophenyl)-1H-1,2,4-triazol-3-amine
CID 3734662
4-(3-amino-1H-1,2,4-triazol-5-yl)-2,6-ditert-butylphenol
CID 135492399
4-(3-amino-1H-1,2,4-triazol-5-yl)-N,N-diethylpyridin-2-amine
CID 12889423
5-(5-aminothiophen-2-yl)-1H-1,2,4-triazol-3-amine
CID 61319979
5-(5,6-dimethyl-2-pyridinyl)-1H-1,2,4-triazol-3-amine
CID 131187800
2-(3-amino-1H-1,2,4-triazol-5-yl)phenol
CID 135649820

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate?
The IUPAC name of 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate (CID 139080430) is 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate.
What is the SMILES notation for 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate?
The canonical SMILES for 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate is Nc1n[nH]c(-c2cc[nH+]cc2)n1.O.[Cl-].
What is the InChIKey of 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate?
The InChIKey is LEZJCGNOVPKOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5.ClH.H2O/c8-7-10-6(11-12-7)5-1-3-9-4-2-5;;/h1-4H,(H3,8,10,11,12);1H;1H2.
What are the key properties of 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate?
5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate has a molecular weight of 215.64 g/mol, XLogP of -3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-1-ium-4-yl-1H-1,2,4-triazol-3-amine;chloride;hydrate is sourced from PubChem (CID 139080430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).