2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide

C24H18FN5O4S — CID 1332846

IUPAC2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C24H18FN5O4S/c1-29-22(16-5-4-6-17(13-16)26-23(32)19-7-2-3-8-20(19)25)27-28-24(29)35-14-21(31)15-9-11-18(12-10-15)30(33)34/h2-13H,14H2,1H3,(H,26,32)
InChIKeyVGYOHAXRHZQIFO-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.76
Rot. Bonds8

About 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide

2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 1332846) has the molecular formula C24H18FN5O4S and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID1332846
Molecular FormulaC24H18FN5O4S
Molecular Weight491.50 g/mol
Exact Mass491.11
IUPAC Name2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIInChI=1S/C24H18FN5O4S/c1-29-22(16-5-4-6-17(13-16)26-23(32)19-7-2-3-8-20(19)25)27-28-24(29)35-14-21(31)15-9-11-18(12-10-15)30(33)34/h2-13H,14H2,1H3,(H,26,32)
InChIKeyVGYOHAXRHZQIFO-UHFFFAOYSA-N
XLogP4.76
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.76
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 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
N-(4-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}phenyl)-3-phenylpropanamide
CID 1018227
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
N-[4-(5-{[2-(9H-fluoren-2-yl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 1299711
N-[3-(5-Cyclopropylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-2-fluoro-benzamide
CID 1837474
N-[4-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2448744
N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2460195
2-[[5-(4-Benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168855
N-(4-acetylphenyl)-2-[[4-cyclohexyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4830865

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 1332846) is 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1.
What is the InChIKey of 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is VGYOHAXRHZQIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O4S/c1-29-22(16-5-4-6-17(13-16)26-23(32)19-7-2-3-8-20(19)25)27-28-24(29)35-14-21(31)15-9-11-18(12-10-15)30(33)34/h2-13H,14H2,1H3,(H,26,32).
What are the key properties of 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 491.50 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 1332846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).