N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide

C16H11ClFN5O3 — CID 4865079

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClFN5O3/c17-14-7-12(18)5-4-11(14)8-22-9-19-16(21-22)20-15(24)10-2-1-3-13(6-10)23(25)26/h1-7,9H,8H2,(H,20,21,24)
InChIKeyUSPWKDOPTHETLE-UHFFFAOYSA-N
MW375.75 g/mol
LogP3.28
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide (PubChem CID 4865079) has the molecular formula C16H11ClFN5O3 and a molecular weight of 375.75 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide
PubChem CID4865079
Molecular FormulaC16H11ClFN5O3
Molecular Weight375.75 g/mol
Exact Mass375.05
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClFN5O3/c17-14-7-12(18)5-4-11(14)8-22-9-19-16(21-22)20-15(24)10-2-1-3-13(6-10)23(25)26/h1-7,9H,8H2,(H,20,21,24)
InChIKeyUSPWKDOPTHETLE-UHFFFAOYSA-N
XLogP3.28
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide (CID 4865079) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide is O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide?
The InChIKey is USPWKDOPTHETLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O3/c17-14-7-12(18)5-4-11(14)8-22-9-19-16(21-22)20-15(24)10-2-1-3-13(6-10)23(25)26/h1-7,9H,8H2,(H,20,21,24).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide has a molecular weight of 375.75 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 4865079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).