4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide

C16H14N6O4 — CID 55721166

IUPAC4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cccnc2-n2cncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O4/c1-26-14-5-4-11(7-13(14)22(24)25)16(23)19-8-12-3-2-6-18-15(12)21-10-17-9-20-21/h2-7,9-10H,8H2,1H3,(H,19,23)
InChIKeyLDHQTHJBDBZLGC-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.51
Rot. Bonds6

About 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide

4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide (PubChem CID 55721166) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
PubChem CID55721166
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2cccnc2-n2cncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O4/c1-26-14-5-4-11(7-13(14)22(24)25)16(23)19-8-12-3-2-6-18-15(12)21-10-17-9-20-21/h2-7,9-10H,8H2,1H3,(H,19,23)
InChIKeyLDHQTHJBDBZLGC-UHFFFAOYSA-N
XLogP1.51
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
1-[(2,5-dimethoxyphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55747504
2-propyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 50973850
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
3-methyl-4-(tetrazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 47036805
5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 91648292
N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55720371
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
3-(piperidin-1-ylmethyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide
CID 155951667
3-oxo-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 47036861
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359
1-[2-(4-methoxyphenoxy)ethyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55744071

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide (CID 55721166) is 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide is COc1ccc(C(=O)NCc2cccnc2-n2cncn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide?
The InChIKey is LDHQTHJBDBZLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c1-26-14-5-4-11(7-13(14)22(24)25)16(23)19-8-12-3-2-6-18-15(12)21-10-17-9-20-21/h2-7,9-10H,8H2,1H3,(H,19,23).
What are the key properties of 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide?
4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide has a molecular weight of 354.33 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]benzamide is sourced from PubChem (CID 55721166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).