(2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate

C9H8N4O3 — CID 117213949

IUPAC(2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate
SMILESNc1n[nH]nc1C(=O)Oc1ccccc1O
InChIInChI=1S/C9H8N4O3/c10-8-7(11-13-12-8)9(15)16-6-4-2-1-3-5(6)14/h1-4,14H,(H3,10,11,12,13)
InChIKeyPMLZXBYKUSGQHZ-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.31
Rot. Bonds2

About (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate

(2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate (PubChem CID 117213949) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name(2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate
PubChem CID117213949
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name(2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate
SMILESNc1n[nH]nc1C(=O)Oc1ccccc1O
InChIInChI=1S/C9H8N4O3/c10-8-7(11-13-12-8)9(15)16-6-4-2-1-3-5(6)14/h1-4,14H,(H3,10,11,12,13)
InChIKeyPMLZXBYKUSGQHZ-UHFFFAOYSA-N
XLogP0.31
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate
CID 117213959
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
2-[(5-amino-2H-triazol-4-yl)methoxy]phenol
CID 117214154
(2-hydroxyphenyl) 4-amino-1,3-thiazole-5-carboxylate
CID 117214654
(2-hydroxyphenyl) 5-aminopyrazine-2-carboxylate
CID 117213115
(2-hydroxyphenyl) 5-amino-1,2-thiazole-4-carboxylate
CID 117213515
(2-hydroxyphenyl) 2-hydroxyacetate
CID 54356800
(2-hydroxyphenyl) 4-prop-2-enylbenzoate
CID 67917162
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
CID 173408230
CID 173408230
2-(2-hydroxyphenoxy)acetamide
CID 786426
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate?
The IUPAC name of (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate (CID 117213949) is (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate.
What is the SMILES notation for (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate?
The canonical SMILES for (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate is Nc1n[nH]nc1C(=O)Oc1ccccc1O.
What is the InChIKey of (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate?
The InChIKey is PMLZXBYKUSGQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c10-8-7(11-13-12-8)9(15)16-6-4-2-1-3-5(6)14/h1-4,14H,(H3,10,11,12,13).
What are the key properties of (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate?
(2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate has a molecular weight of 220.19 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate is sourced from PubChem (CID 117213949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).