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

C10H8ClN5O4 — CID 83086436

IUPAC2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
SMILESCOc1n[nH]c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C10H8ClN5O4/c1-20-10-13-9(14-15-10)12-8(17)6-4-5(16(18)19)2-3-7(6)11/h2-4H,1H3,(H2,12,13,14,15,17)
InChIKeyWQTZAYZRNVELBF-UHFFFAOYSA-N
MW297.66 g/mol
LogP1.63
Rot. Bonds4

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

2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide (PubChem CID 83086436) has the molecular formula C10H8ClN5O4 and a molecular weight of 297.66 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
PubChem CID83086436
Molecular FormulaC10H8ClN5O4
Molecular Weight297.66 g/mol
Exact Mass297.03
IUPAC Name2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
SMILESCOc1n[nH]c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C10H8ClN5O4/c1-20-10-13-9(14-15-10)12-8(17)6-4-5(16(18)19)2-3-7(6)11/h2-4H,1H3,(H2,12,13,14,15,17)
InChIKeyWQTZAYZRNVELBF-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

3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
CID 103947347
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methyl-5-nitrobenzamide
CID 104818168
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)furan-3-carboxamide
CID 106688417
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
CID 83092359
2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 115622239
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-(3-nitrophenoxy)acetamide
CID 83090279
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
CID 17358222
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,4-dimethylbenzamide
CID 83092656
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide (CID 83086436) is 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide is COc1n[nH]c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
The InChIKey is WQTZAYZRNVELBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O4/c1-20-10-13-9(14-15-10)12-8(17)6-4-5(16(18)19)2-3-7(6)11/h2-4H,1H3,(H2,12,13,14,15,17).
What are the key properties of 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide?
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-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 2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide is sourced from PubChem (CID 83086436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).