3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide

C12H12FN5O3 — CID 79191426

IUPAC3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cc(F)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H12FN5O3/c1-7-14-11(16-15-7)6-17(2)12(19)8-3-9(13)5-10(4-8)18(20)21/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyVCLKLPAMKVSQNX-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.43
Rot. Bonds4

About 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide

3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide (PubChem CID 79191426) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide
PubChem CID79191426
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide
SMILESCc1nc(CN(C)C(=O)c2cc(F)cc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H12FN5O3/c1-7-14-11(16-15-7)6-17(2)12(19)8-3-9(13)5-10(4-8)18(20)21/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyVCLKLPAMKVSQNX-UHFFFAOYSA-N
XLogP1.43
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-hydroxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 102741897
3-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-nitrobenzamide
CID 64516980
4-acetyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrrole-2-carboxamide
CID 64512374
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-indole-6-carboxamide
CID 64510794
5-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-nitrobenzamide
CID 64517176
4-tert-butyl-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511418
4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 113339204
6-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 64519300
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
2-amino-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 64517177
2-chloro-6-(ethylamino)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-4-carboxamide
CID 64517367
3-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 64511572

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide (CID 79191426) is 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide is Cc1nc(CN(C)C(=O)c2cc(F)cc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide?
The InChIKey is VCLKLPAMKVSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-7-14-11(16-15-7)6-17(2)12(19)8-3-9(13)5-10(4-8)18(20)21/h3-5H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide?
3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide has a molecular weight of 293.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 79191426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).