N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H17N5O4 — CID 9456588

IUPACN-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N5O4/c1-13-2-5-15(6-3-13)27-9-8-20-18(24)14-4-7-16(17(10-14)23(25)26)22-12-19-11-21-22/h2-7,10-12H,8-9H2,1H3,(H,20,24)
InChIKeyTVHCDRWBRHWLNP-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.29
Rot. Bonds7

About N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 9456588) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID9456588
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC NameN-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCc1ccc(OCCNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17N5O4/c1-13-2-5-15(6-3-13)27-9-8-20-18(24)14-4-7-16(17(10-14)23(25)26)22-12-19-11-21-22/h2-7,10-12H,8-9H2,1H3,(H,20,24)
InChIKeyTVHCDRWBRHWLNP-UHFFFAOYSA-N
XLogP2.29
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 9456588) is N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is Cc1ccc(OCCNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is TVHCDRWBRHWLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-13-2-5-15(6-3-13)27-9-8-20-18(24)14-4-7-16(17(10-14)23(25)26)22-12-19-11-21-22/h2-7,10-12H,8-9H2,1H3,(H,20,24).
What are the key properties of N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 367.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 9456588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).