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

C24H26ClN5O3S — CID 46746837

IUPAC2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O3S/c1-3-29-22(20-5-4-14-30(20)23(32)16-6-8-17(25)9-7-16)27-28-24(29)34-15-21(31)26-18-10-12-19(33-2)13-11-18/h6-13,20H,3-5,14-15H2,1-2H3,(H,26,31)
InChIKeyUDQBRPXRDJLYGL-UHFFFAOYSA-N
MW500.02 g/mol
LogP4.67
Rot. Bonds8

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

2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 46746837) has the molecular formula C24H26ClN5O3S and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID46746837
Molecular FormulaC24H26ClN5O3S
Molecular Weight500.02 g/mol
Exact Mass499.14
IUPAC Name2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1C1CCCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O3S/c1-3-29-22(20-5-4-14-30(20)23(32)16-6-8-17(25)9-7-16)27-28-24(29)34-15-21(31)26-18-10-12-19(33-2)13-11-18/h6-13,20H,3-5,14-15H2,1-2H3,(H,26,31)
InChIKeyUDQBRPXRDJLYGL-UHFFFAOYSA-N
XLogP4.67
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3,5-dimethylphenyl)acetamide
CID 46746883
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-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 857466
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 46746734
N-(4-methoxyphenyl)-2-[[4-methyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46745874
2-[[4-methyl-5-[1-(4-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 46747498
2-[[4-ethyl-5-[1-(3-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 46752121
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
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-(4-chlorophenyl)-2-[[5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46746115
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

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-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 46746837) is 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)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-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(OC)cc2)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-(4-methoxyphenyl)acetamide?
The InChIKey is UDQBRPXRDJLYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S/c1-3-29-22(20-5-4-14-30(20)23(32)16-6-8-17(25)9-7-16)27-28-24(29)34-15-21(31)26-18-10-12-19(33-2)13-11-18/h6-13,20H,3-5,14-15H2,1-2H3,(H,26,31).
What are the key properties of 2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-[1-(4-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 500.02 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46746837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).