2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate

C7H12N6O — CID 23454791

IUPAC2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate
SMILESNc1n[nH]c(C2(N)C=CC=CN2)n1.O
InChIInChI=1S/C7H10N6.H2O/c8-6-11-5(12-13-6)7(9)3-1-2-4-10-7;/h1-4,10H,9H2,(H3,8,11,12,13);1H2
InChIKeyFXZLTFQCFNRXTD-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.65
Rot. Bonds1

About 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate

2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate (PubChem CID 23454791) has the molecular formula C7H12N6O and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate.

Molecular Properties

Compound Name2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate
PubChem CID23454791
Molecular FormulaC7H12N6O
Molecular Weight196.21 g/mol
Exact Mass196.11
IUPAC Name2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate
SMILESNc1n[nH]c(C2(N)C=CC=CN2)n1.O
InChIInChI=1S/C7H10N6.H2O/c8-6-11-5(12-13-6)7(9)3-1-2-4-10-7;/h1-4,10H,9H2,(H3,8,11,12,13);1H2
InChIKeyFXZLTFQCFNRXTD-UHFFFAOYSA-N
XLogP-1.65
TPSA137.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 5247902
CID 5247902
CID 23454792
CID 23454792

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate?
The IUPAC name of 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate (CID 23454791) is 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate.
What is the SMILES notation for 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate?
The canonical SMILES for 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate is Nc1n[nH]c(C2(N)C=CC=CN2)n1.O.
What is the InChIKey of 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate?
The InChIKey is FXZLTFQCFNRXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6.H2O/c8-6-11-5(12-13-6)7(9)3-1-2-4-10-7;/h1-4,10H,9H2,(H3,8,11,12,13);1H2.
What are the key properties of 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate?
2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate has a molecular weight of 196.21 g/mol, XLogP of -1.65, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-amine;hydrate is sourced from PubChem (CID 23454791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).