1,2,4-triazol-1-ylmethyl 4-nitrobenzoate

C10H8N4O4 — CID 827239

IUPAC1,2,4-triazol-1-ylmethyl 4-nitrobenzoate
SMILESO=C(OCn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c15-10(18-7-13-6-11-5-12-13)8-1-3-9(4-2-8)14(16)17/h1-6H,7H2
InChIKeyPQMHPGDOPGQZGZ-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.00
Rot. Bonds4

About 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate

1,2,4-triazol-1-ylmethyl 4-nitrobenzoate (PubChem CID 827239) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate.

Molecular Properties

Compound Name1,2,4-triazol-1-ylmethyl 4-nitrobenzoate
PubChem CID827239
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name1,2,4-triazol-1-ylmethyl 4-nitrobenzoate
SMILESO=C(OCn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c15-10(18-7-13-6-11-5-12-13)8-1-3-9(4-2-8)14(16)17/h1-6H,7H2
InChIKeyPQMHPGDOPGQZGZ-UHFFFAOYSA-N
XLogP1.00
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl 4-nitrobenzoate
CID 141015778
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
2-[3-methyl-5-[(4-nitrobenzoyl)amino]pyrazol-1-yl]ethyl 4-nitrobenzoate
CID 2315647
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-oxobutyl 4-nitrobenzoate
CID 121296257
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038

Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate?
The IUPAC name of 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate (CID 827239) is 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate.
What is the SMILES notation for 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate?
The canonical SMILES for 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate is O=C(OCn1cncn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate?
The InChIKey is PQMHPGDOPGQZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c15-10(18-7-13-6-11-5-12-13)8-1-3-9(4-2-8)14(16)17/h1-6H,7H2.
What are the key properties of 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate?
1,2,4-triazol-1-ylmethyl 4-nitrobenzoate has a molecular weight of 248.20 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazol-1-ylmethyl 4-nitrobenzoate is sourced from PubChem (CID 827239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).