N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide

C25H28ClN5O2S — CID 6495526

IUPACN-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H28ClN5O2S/c1-3-30-22(12-13-23(32)27-19-11-10-17(2)20(26)15-19)28-29-25(30)34-16-24(33)31-14-6-8-18-7-4-5-9-21(18)31/h4-5,7,9-11,15H,3,6,8,12-14,16H2,1-2H3,(H,27,32)
InChIKeySVCQQLIMZKTAKG-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.90
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide

N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 6495526) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide
PubChem CID6495526
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC NameN-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H28ClN5O2S/c1-3-30-22(12-13-23(32)27-19-11-10-17(2)20(26)15-19)28-29-25(30)34-16-24(33)31-14-6-8-18-7-4-5-9-21(18)31/h4-5,7,9-11,15H,3,6,8,12-14,16H2,1-2H3,(H,27,32)
InChIKeySVCQQLIMZKTAKG-UHFFFAOYSA-N
XLogP4.90
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide with MolForge

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Related Compounds

2-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 6495673
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1153201
2-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6495515
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 715290
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(3-chlorophenyl)propanamide
CID 3923639
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 647651
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 5199182
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860
3-[[2-[[5-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521891
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7743181
N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 2234105

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide (CID 6495526) is N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide is CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is SVCQQLIMZKTAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-3-30-22(12-13-23(32)27-19-11-10-17(2)20(26)15-19)28-29-25(30)34-16-24(33)31-14-6-8-18-7-4-5-9-21(18)31/h4-5,7,9-11,15H,3,6,8,12-14,16H2,1-2H3,(H,27,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide?
N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 498.05 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 6495526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).