N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C21H24N6O3 — CID 26975988

IUPACN-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)CC1=CC=CC=C1CNC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-]
InChIInChI=1S/C21H24N6O3/c1-3-25(4-2)13-18-8-6-5-7-17(18)12-23-21(28)16-9-10-19(20(11-16)27(29)30)26-15-22-14-24-26/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKeyAGYXCGUEPGIWGZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.80
Rot. Bonds8

About N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 26975988) has the molecular formula C21H24N6O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID26975988
Molecular FormulaC21H24N6O3
Molecular Weight408.50 g/mol
Exact Mass408.19
IUPAC NameN-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN(CC)CC1=CC=CC=C1CNC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-]
InChIInChI=1S/C21H24N6O3/c1-3-25(4-2)13-18-8-6-5-7-17(18)12-23-21(28)16-9-10-19(20(11-16)27(29)30)26-15-22-14-24-26/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,28)
InChIKeyAGYXCGUEPGIWGZ-UHFFFAOYSA-N
XLogP2.80
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity567

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 26975988) is N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CCN(CC)CC1=CC=CC=C1CNC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-].
What is the InChIKey of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is AGYXCGUEPGIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-3-25(4-2)13-18-8-6-5-7-17(18)12-23-21(28)16-9-10-19(20(11-16)27(29)30)26-15-22-14-24-26/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 408.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 26975988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).