N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C20H19F2N5O4 — CID 55672725

IUPACN-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCC(NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)c1ccccc1OC(F)F
InChIInChI=1S/C20H19F2N5O4/c1-3-16(15-9-4-5-10-17(15)31-20(21)22)23-19(28)18-12(2)26(25-24-18)13-7-6-8-14(11-13)27(29)30/h4-11,16,20H,3H2,1-2H3,(H,23,28)
InChIKeyFTGAGIQQTIKWDP-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.97
Rot. Bonds8

About N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55672725) has the molecular formula C20H19F2N5O4 and a molecular weight of 431.40 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55672725
Molecular FormulaC20H19F2N5O4
Molecular Weight431.40 g/mol
Exact Mass431.14
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCCC(NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)c1ccccc1OC(F)F
InChIInChI=1S/C20H19F2N5O4/c1-3-16(15-9-4-5-10-17(15)31-20(21)22)23-19(28)18-12(2)26(25-24-18)13-7-6-8-14(11-13)27(29)30/h4-11,16,20H,3H2,1-2H3,(H,23,28)
InChIKeyFTGAGIQQTIKWDP-UHFFFAOYSA-N
XLogP3.97
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.97
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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Related Compounds

N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55783339
N-(1-aminohexan-2-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 119667499
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
CID 55675132
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-[1-[2-(difluoromethoxy)phenyl]propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55849911
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55672725) is N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is CCC(NC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C)c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is FTGAGIQQTIKWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O4/c1-3-16(15-9-4-5-10-17(15)31-20(21)22)23-19(28)18-12(2)26(25-24-18)13-7-6-8-14(11-13)27(29)30/h4-11,16,20H,3H2,1-2H3,(H,23,28).
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 431.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55672725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).