3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide

C10H8ClN5O4 — CID 103947347

IUPAC3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C10H8ClN5O4/c1-20-10-13-9(14-15-10)12-8(17)5-2-3-7(16(18)19)6(11)4-5/h2-4H,1H3,(H2,12,13,14,15,17)
InChIKeyAFAYBTKXVOGHBX-UHFFFAOYSA-N
MW297.66 g/mol
LogP1.63
Rot. Bonds4

About 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide

3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide (PubChem CID 103947347) has the molecular formula C10H8ClN5O4 and a molecular weight of 297.66 g/mol. Its IUPAC name is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
PubChem CID103947347
Molecular FormulaC10H8ClN5O4
Molecular Weight297.66 g/mol
Exact Mass297.03
IUPAC Name3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1
InChIInChI=1S/C10H8ClN5O4/c1-20-10-13-9(14-15-10)12-8(17)5-2-3-7(16(18)19)6(11)4-5/h2-4H,1H3,(H2,12,13,14,15,17)
InChIKeyAFAYBTKXVOGHBX-UHFFFAOYSA-N
XLogP1.63
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 83086436
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide
CID 104864808
4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83093226
4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83102350
3-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 82776170
3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)furan-3-carboxamide
CID 106688417
3-chloro-N-(2-chloro-5-fluorophenyl)-4-nitrobenzamide
CID 103873201
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
CID 70432634
3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide
CID 4510830
3-chloro-N-(2-chloro-4-methyl-3-pyridinyl)-4-nitrobenzamide
CID 82776473

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide (CID 103947347) is 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide is COc1n[nH]c(NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide?
The InChIKey is AFAYBTKXVOGHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O4/c1-20-10-13-9(14-15-10)12-8(17)5-2-3-7(16(18)19)6(11)4-5/h2-4H,1H3,(H2,12,13,14,15,17).
What are the key properties of 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide?
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide has a molecular weight of 297.66 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 103947347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).