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

C19H17F2N5O5 — CID 31801115

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1cc(CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C19H17F2N5O5/c1-24(9-12-3-6-16(31-19(20)21)17(7-12)30-2)18(27)13-4-5-14(15(8-13)26(28)29)25-11-22-10-23-25/h3-8,10-11,19H,9H2,1-2H3
InChIKeyPIUGZLGLQCRMEV-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.06
Rot. Bonds8

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

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 31801115) has the molecular formula C19H17F2N5O5 and a molecular weight of 433.37 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID31801115
Molecular FormulaC19H17F2N5O5
Molecular Weight433.37 g/mol
Exact Mass433.12
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1cc(CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C19H17F2N5O5/c1-24(9-12-3-6-16(31-19(20)21)17(7-12)30-2)18(27)13-4-5-14(15(8-13)26(28)29)25-11-22-10-23-25/h3-8,10-11,19H,9H2,1-2H3
InChIKeyPIUGZLGLQCRMEV-UHFFFAOYSA-N
XLogP3.06
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
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-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-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-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 33163839
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-nitrobenzamide
CID 55612063
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 46801652
N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
N-[(4-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide
CID 55328783
N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 112804828

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 31801115) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is COc1cc(CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is PIUGZLGLQCRMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O5/c1-24(9-12-3-6-16(31-19(20)21)17(7-12)30-2)18(27)13-4-5-14(15(8-13)26(28)29)25-11-22-10-23-25/h3-8,10-11,19H,9H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 433.37 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 31801115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).