N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C16H12ClN5O4 — CID 1473813

IUPACN-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H12ClN5O4/c1-26-15-5-3-11(7-12(15)17)20-16(23)10-2-4-13(14(6-10)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyUNDZQDKPHMUVKA-UHFFFAOYSA-N
MW373.76 g/mol
LogP3.09
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 1473813) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID1473813
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H12ClN5O4/c1-26-15-5-3-11(7-12(15)17)20-16(23)10-2-4-13(14(6-10)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23)
InChIKeyUNDZQDKPHMUVKA-UHFFFAOYSA-N
XLogP3.09
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 1473813) is N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is UNDZQDKPHMUVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c1-26-15-5-3-11(7-12(15)17)20-16(23)10-2-4-13(14(6-10)22(24)25)21-9-18-8-19-21/h2-9H,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 373.76 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 1473813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).