[3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate

C10H5N5O4 — CID 174766697

IUPAC[3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate
SMILESN#Cc1cc(OC=O)ccc1-n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C10H5N5O4/c11-4-7-3-8(19-6-16)1-2-9(7)14-5-12-10(13-14)15(17)18/h1-3,5-6H
InChIKeyGRNVPZOQWXGIPV-UHFFFAOYSA-N
MW259.18 g/mol
LogP0.58
Rot. Bonds4

About [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate

[3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate (PubChem CID 174766697) has the molecular formula C10H5N5O4 and a molecular weight of 259.18 g/mol. Its IUPAC name is [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate.

Molecular Properties

Compound Name[3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate
PubChem CID174766697
Molecular FormulaC10H5N5O4
Molecular Weight259.18 g/mol
Exact Mass259.03
IUPAC Name[3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate
SMILESN#Cc1cc(OC=O)ccc1-n1cnc([N+](=O)[O-])n1
InChIInChI=1S/C10H5N5O4/c11-4-7-3-8(19-6-16)1-2-9(7)14-5-12-10(13-14)15(17)18/h1-3,5-6H
InChIKeyGRNVPZOQWXGIPV-UHFFFAOYSA-N
XLogP0.58
TPSA123.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-(3-nitro-1,2,4-triazol-1-yl)benzonitrile
CID 86675216
(3-cyano-4-fluorophenyl) formate
CID 174507677
(3-cyano-4-hydroxyphenyl) formate
CID 174924590
4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid
CID 63374328
chloromethane;(4-nitrophenyl) formate
CID 143083318
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
(4-ethyl-3-nitrophenyl) formate
CID 157109477
4-chloro-6-(3-nitro-1,2,4-triazol-1-yl)pyrimidine
CID 129319403
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
CID 47370554
5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
CID 86649899
5-formyl-2-(1,2,4-triazol-1-yl)benzonitrile
CID 59509576

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate?
The IUPAC name of [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate (CID 174766697) is [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate.
What is the SMILES notation for [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate?
The canonical SMILES for [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate is N#Cc1cc(OC=O)ccc1-n1cnc([N+](=O)[O-])n1.
What is the InChIKey of [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate?
The InChIKey is GRNVPZOQWXGIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N5O4/c11-4-7-3-8(19-6-16)1-2-9(7)14-5-12-10(13-14)15(17)18/h1-3,5-6H.
What are the key properties of [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate?
[3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate has a molecular weight of 259.18 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-(3-nitro-1,2,4-triazol-1-yl)phenyl] formate is sourced from PubChem (CID 174766697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).