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

C24H19ClFN5O2S — CID 1344924

IUPAC2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H19ClFN5O2S/c1-31-22(29-30-24(31)34-14-21(32)27-17-12-8-16(26)9-13-17)15-6-10-18(11-7-15)28-23(33)19-4-2-3-5-20(19)25/h2-13H,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyRVUBXWKZJFLTRM-UHFFFAOYSA-N
MW495.97 g/mol
LogP5.26
Rot. Bonds7

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

2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (PubChem CID 1344924) has the molecular formula C24H19ClFN5O2S and a molecular weight of 495.97 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
PubChem CID1344924
Molecular FormulaC24H19ClFN5O2S
Molecular Weight495.97 g/mol
Exact Mass495.09
IUPAC Name2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
SMILESCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H19ClFN5O2S/c1-31-22(29-30-24(31)34-14-21(32)27-17-12-8-16(26)9-13-17)15-6-10-18(11-7-15)28-23(33)19-4-2-3-5-20(19)25/h2-13H,14H2,1H3,(H,27,32)(H,28,33)
InChIKeyRVUBXWKZJFLTRM-UHFFFAOYSA-N
XLogP5.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1343929
2-chloro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439376
2-chloro-N-[4-[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2920611
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19729118
N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500533
N-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
CID 2293505
4-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2637150
N-(4-acetylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2637154
2-chloro-N-[4-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1325726
N-(4-fluorophenyl)-2-[[2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 27942660
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-chloro-N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124551829

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide (CID 1344924) is 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
The InChIKey is RVUBXWKZJFLTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2S/c1-31-22(29-30-24(31)34-14-21(32)27-17-12-8-16(26)9-13-17)15-6-10-18(11-7-15)28-23(33)19-4-2-3-5-20(19)25/h2-13H,14H2,1H3,(H,27,32)(H,28,33).
What are the key properties of 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide?
2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide has a molecular weight of 495.97 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 1344924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).