2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate

C4H8N4O3 — CID 75530731

IUPAC2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate
SMILESNc1n[nH]c(CC(=O)O)n1.O
InChIInChI=1S/C4H6N4O2.H2O/c5-4-6-2(7-8-4)1-3(9)10;/h1H2,(H,9,10)(H3,5,6,7,8);1H2
InChIKeyDVXATJGUAOUDJU-UHFFFAOYSA-N
MW160.13 g/mol
LogP-1.81
Rot. Bonds2

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

2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate (PubChem CID 75530731) has the molecular formula C4H8N4O3 and a molecular weight of 160.13 g/mol. Its IUPAC name is 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate.

Molecular Properties

Compound Name2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate
PubChem CID75530731
Molecular FormulaC4H8N4O3
Molecular Weight160.13 g/mol
Exact Mass160.06
IUPAC Name2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate
SMILESNc1n[nH]c(CC(=O)O)n1.O
InChIInChI=1S/C4H6N4O2.H2O/c5-4-6-2(7-8-4)1-3(9)10;/h1H2,(H,9,10)(H3,5,6,7,8);1H2
InChIKeyDVXATJGUAOUDJU-UHFFFAOYSA-N
XLogP-1.81
TPSA136.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate?
The IUPAC name of 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate (CID 75530731) is 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate.
What is the SMILES notation for 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate?
The canonical SMILES for 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate is Nc1n[nH]c(CC(=O)O)n1.O.
What is the InChIKey of 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate?
The InChIKey is DVXATJGUAOUDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2.H2O/c5-4-6-2(7-8-4)1-3(9)10;/h1H2,(H,9,10)(H3,5,6,7,8);1H2.
What are the key properties of 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate?
2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate has a molecular weight of 160.13 g/mol, XLogP of -1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1H-1,2,4-triazol-5-yl)acetic acid;hydrate is sourced from PubChem (CID 75530731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).