(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate

C9H7ClN4O2 — CID 117213959

IUPAC(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate
SMILESNc1n[nH]nc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C9H7ClN4O2/c10-5-2-1-3-6(4-5)16-9(15)7-8(11)13-14-12-7/h1-4H,(H3,11,12,13,14)
InChIKeyFRODESAYSATGNP-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.26
Rot. Bonds2

About (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate

(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate (PubChem CID 117213959) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate
PubChem CID117213959
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate
SMILESNc1n[nH]nc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C9H7ClN4O2/c10-5-2-1-3-6(4-5)16-9(15)7-8(11)13-14-12-7/h1-4H,(H3,11,12,13,14)
InChIKeyFRODESAYSATGNP-UHFFFAOYSA-N
XLogP1.26
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxyphenyl) 5-amino-2H-triazole-4-carboxylate
CID 117213949
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
(3-chlorophenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218662
(3-chlorophenyl) 3-(hydroxymethyl)pyridine-2-carboxylate
CID 175032334
(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate
CID 117215183
(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
CID 117215464
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
(3-chlorophenyl) propyl carbonate
CID 91713194
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
(3-chlorophenyl) prop-2-enoate
CID 10241458

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate?
The IUPAC name of (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate (CID 117213959) is (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate?
The canonical SMILES for (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate is Nc1n[nH]nc1C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate?
The InChIKey is FRODESAYSATGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-5-2-1-3-6(4-5)16-9(15)7-8(11)13-14-12-7/h1-4H,(H3,11,12,13,14).
What are the key properties of (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate?
(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate has a molecular weight of 238.63 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate is sourced from PubChem (CID 117213959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).