4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

C20H19ClFN5O2S — CID 17019975

IUPAC4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C20H19ClFN5O2S/c1-27-17(10-11-23-19(29)13-6-8-14(21)9-7-13)25-26-20(27)30-12-18(28)24-16-5-3-2-4-15(16)22/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyPOIJXNQIKMENSG-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.31
Rot. Bonds8

About 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide

4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 17019975) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID17019975
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC Name4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F
InChIInChI=1S/C20H19ClFN5O2S/c1-27-17(10-11-23-19(29)13-6-8-14(21)9-7-13)25-26-20(27)30-12-18(28)24-16-5-3-2-4-15(16)22/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28)
InChIKeyPOIJXNQIKMENSG-UHFFFAOYSA-N
XLogP3.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2214095
4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40932579
N-[2-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 17019474
3-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)propanamide
CID 2973494
4-chloro-N-[2-[4-methyl-5-[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019353
N-[2-[5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 17019683
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2221966
2-bromo-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2233061
4-chloro-N-[2-[4-methyl-5-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 6495416
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4555019
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3895359

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 17019975) is 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F.
What is the InChIKey of 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is POIJXNQIKMENSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-27-17(10-11-23-19(29)13-6-8-14(21)9-7-13)25-26-20(27)30-12-18(28)24-16-5-3-2-4-15(16)22/h2-9H,10-12H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 447.92 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 17019975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).