2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C23H26ClN5O2S — CID 3918580

IUPAC2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C23H26ClN5O2S/c1-4-29-20(13-25-22(31)17-10-5-7-11-18(17)24)27-28-23(29)32-14-21(30)26-19-12-8-6-9-16(19)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyKHKIJCLOKGEVRV-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.74
Rot. Bonds9

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

2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3918580) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID3918580
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C23H26ClN5O2S/c1-4-29-20(13-25-22(31)17-10-5-7-11-18(17)24)27-28-23(29)32-14-21(30)26-19-12-8-6-9-16(19)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,25,31)(H,26,30)
InChIKeyKHKIJCLOKGEVRV-UHFFFAOYSA-N
XLogP4.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360381
2-chloro-N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358534
2-bromo-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5224897
2,4-dichloro-N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126353802
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 6459926
2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126364035
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335952
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126360969
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1289343
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126170671
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126346026

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3918580) is 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is KHKIJCLOKGEVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-4-29-20(13-25-22(31)17-10-5-7-11-18(17)24)27-28-23(29)32-14-21(30)26-19-12-8-6-9-16(19)15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,25,31)(H,26,30).
What are the key properties of 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 472.01 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-ethyl-5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3918580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).