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

C16H12ClN5O4 — CID 9246363

IUPAC2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n[nH]2)cc1
InChIInChI=1S/C16H12ClN5O4/c1-26-11-5-2-9(3-6-11)14-18-16(21-20-14)19-15(23)12-7-4-10(22(24)25)8-13(12)17/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeyKESZBSZATGPSPL-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.29
Rot. Bonds5

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

2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide (PubChem CID 9246363) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
PubChem CID9246363
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC Name2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n[nH]2)cc1
InChIInChI=1S/C16H12ClN5O4/c1-26-11-5-2-9(3-6-11)14-18-16(21-20-14)19-15(23)12-7-4-10(22(24)25)8-13(12)17/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeyKESZBSZATGPSPL-UHFFFAOYSA-N
XLogP3.29
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.29
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

(2R)-N-(2-chloro-4-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 29332135
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41259158
2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide
CID 107191806
2-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 26515816
2-chloro-4-nitro-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47935004
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-nitrobenzamide
CID 83086436
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962
2-chloro-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-nitrobenzamide
CID 126059532
2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
CID 126065626

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide (CID 9246363) is 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide is COc1ccc(-c2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n[nH]2)cc1.
What is the InChIKey of 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide?
The InChIKey is KESZBSZATGPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c1-26-11-5-2-9(3-6-11)14-18-16(21-20-14)19-15(23)12-7-4-10(22(24)25)8-13(12)17/h2-8H,1H3,(H2,18,19,20,21,23).
What are the key properties of 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide?
2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide has a molecular weight of 373.76 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 9246363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).