2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C25H28ClN5O2S — CID 46746883

IUPAC2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN5O2S/c1-4-30-23(21-6-5-11-31(21)24(33)18-7-9-19(26)10-8-18)28-29-25(30)34-15-22(32)27-20-13-16(2)12-17(3)14-20/h7-10,12-14,21H,4-6,11,15H2,1-3H3,(H,27,32)
InChIKeyNMRCBNFQVZRHFY-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.28
Rot. Bonds7

About 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 46746883) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID46746883
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC Name2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN5O2S/c1-4-30-23(21-6-5-11-31(21)24(33)18-7-9-19(26)10-8-18)28-29-25(30)34-15-22(32)27-20-13-16(2)12-17(3)14-20/h7-10,12-14,21H,4-6,11,15H2,1-3H3,(H,27,32)
InChIKeyNMRCBNFQVZRHFY-UHFFFAOYSA-N
XLogP5.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746734
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 46746878
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 46746837
N-(4-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747599
2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46747663
N-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746013
2-[[4-ethyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 46747620
2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46747498
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17269410
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46747474
N-(3,5-dimethylphenyl)-2-[[5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746176
2-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 46753149

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 46746883) is 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is NMRCBNFQVZRHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-4-30-23(21-6-5-11-31(21)24(33)18-7-9-19(26)10-8-18)28-29-25(30)34-15-22(32)27-20-13-16(2)12-17(3)14-20/h7-10,12-14,21H,4-6,11,15H2,1-3H3,(H,27,32).
What are the key properties of 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 498.05 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 46746883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).