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

C21H21N5O5 — CID 31871909

IUPACN-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC1CCCC1
InChIInChI=1S/C21H21N5O5/c1-30-19-9-7-15(11-20(19)31-16-4-2-3-5-16)24-21(27)14-6-8-17(18(10-14)26(28)29)25-13-22-12-23-25/h6-13,16H,2-5H2,1H3,(H,24,27)
InChIKeyHBDDXWLNGXSDHS-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.76
Rot. Bonds7

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

N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 31871909) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID31871909
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC NameN-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC1CCCC1
InChIInChI=1S/C21H21N5O5/c1-30-19-9-7-15(11-20(19)31-16-4-2-3-5-16)24-21(27)14-6-8-17(18(10-14)26(28)29)25-13-22-12-23-25/h6-13,16H,2-5H2,1H3,(H,24,27)
InChIKeyHBDDXWLNGXSDHS-UHFFFAOYSA-N
XLogP3.76
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55983686
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
N-(3,4-dimethoxyphenyl)-3-nitro-4-pyrazol-1-ylbenzamide
CID 1473823
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-(3-cyclopentyloxy-4-methoxyphenyl)furan-3-carboxamide
CID 31872175
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
3-cyclopentyloxy-N-(4-fluorophenyl)-4-methoxybenzamide
CID 10404302
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 31871909) is N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1OC1CCCC1.
What is the InChIKey of N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is HBDDXWLNGXSDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-30-19-9-7-15(11-20(19)31-16-4-2-3-5-16)24-21(27)14-6-8-17(18(10-14)26(28)29)25-13-22-12-23-25/h6-13,16H,2-5H2,1H3,(H,24,27).
What are the key properties of N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 423.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 31871909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).