N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

C18H15F2N5O3S — CID 112763866

IUPACN-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C18H15F2N5O3S/c1-10(13-5-4-12(19)8-14(13)20)22-17(26)11-3-6-16(15(7-11)25(27)28)29-18-23-21-9-24(18)2/h3-10H,1-2H3,(H,22,26)
InChIKeyCAUVOQDCQAKTEZ-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.64
Rot. Bonds6

About N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 112763866) has the molecular formula C18H15F2N5O3S and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID112763866
Molecular FormulaC18H15F2N5O3S
Molecular Weight419.41 g/mol
Exact Mass419.09
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccc(F)cc1F
InChIInChI=1S/C18H15F2N5O3S/c1-10(13-5-4-12(19)8-14(13)20)22-17(26)11-3-6-16(15(7-11)25(27)28)29-18-23-21-9-24(18)2/h3-10H,1-2H3,(H,22,26)
InChIKeyCAUVOQDCQAKTEZ-UHFFFAOYSA-N
XLogP3.64
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.64
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-ethoxyphenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477741
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46513469
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 55383580
N-(1,1-diphenylpropan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55588139
4-amino-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-nitrobenzamide
CID 27797309
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(3-methyl-1-phenylbutyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 24684025
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-[cyclopropyl-(4-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55477847
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 112763866) is N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CC(NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is CAUVOQDCQAKTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O3S/c1-10(13-5-4-12(19)8-14(13)20)22-17(26)11-3-6-16(15(7-11)25(27)28)29-18-23-21-9-24(18)2/h3-10H,1-2H3,(H,22,26).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 419.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 112763866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).