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

C17H14FN5O3 — CID 1245353

IUPACN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN5O3/c1-11-8-13(4-7-15(11)23(25)26)16(24)20-17-19-10-22(21-17)9-12-2-5-14(18)6-3-12/h2-8,10H,9H2,1H3,(H,20,21,24)
InChIKeyDSMXLKUNUJBTMG-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.93
Rot. Bonds5

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

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide (PubChem CID 1245353) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide
PubChem CID1245353
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN5O3/c1-11-8-13(4-7-15(11)23(25)26)16(24)20-17-19-10-22(21-17)9-12-2-5-14(18)6-3-12/h2-8,10H,9H2,1H3,(H,20,21,24)
InChIKeyDSMXLKUNUJBTMG-UHFFFAOYSA-N
XLogP2.93
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.93
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-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide (CID 1245353) is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ncn(Cc3ccc(F)cc3)n2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is DSMXLKUNUJBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c1-11-8-13(4-7-15(11)23(25)26)16(24)20-17-19-10-22(21-17)9-12-2-5-14(18)6-3-12/h2-8,10H,9H2,1H3,(H,20,21,24).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide?
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 355.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 1245353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).