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

C17H13F2N5O3 — CID 51192472

IUPACN-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C17H13F2N5O3/c1-10(13-4-3-12(18)7-14(13)19)22-17(25)11-2-5-15(16(6-11)24(26)27)23-9-20-8-21-23/h2-10H,1H3,(H,22,25)
InChIKeySQOVGRCYCJBMPW-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.94
Rot. Bonds5

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

N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 51192472) has the molecular formula C17H13F2N5O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID51192472
Molecular FormulaC17H13F2N5O3
Molecular Weight373.32 g/mol
Exact Mass373.10
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C17H13F2N5O3/c1-10(13-4-3-12(18)7-14(13)19)22-17(25)11-2-5-15(16(6-11)24(26)27)23-9-20-8-21-23/h2-10H,1H3,(H,22,25)
InChIKeySQOVGRCYCJBMPW-UHFFFAOYSA-N
XLogP2.94
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.94
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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Related Compounds

4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 26771959
3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 17405243
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 112763866
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31790436
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 40939124
N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55778394
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 51192472) is N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CC(NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is SQOVGRCYCJBMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3/c1-10(13-4-3-12(18)7-14(13)19)22-17(25)11-2-5-15(16(6-11)24(26)27)23-9-20-8-21-23/h2-10H,1H3,(H,22,25).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 373.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 51192472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).