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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Related Compounds

CID 2207551
CID 2207551
CID 761418
CID 761418
CID 2792755
CID 2792755
CID 4522863
CID 4522863
CID 135510957
CID 135510957
CID 3301126
CID 3301126
CID 3439316
CID 3439316
CID 24981943
CID 24981943
CID 3702801
CID 3702801
CID 30873197
CID 30873197
CID 30873202
CID 30873202
CID 30873239
CID 30873239

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).