N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28ClN5O2S — CID 46745997

IUPACN-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1C1CCCN1C(=O)c1ccccc1C
InChIInChI=1S/C25H28ClN5O2S/c1-4-30-23(21-13-8-14-31(21)24(33)18-10-6-5-9-16(18)2)28-29-25(30)34-15-22(32)27-20-12-7-11-19(26)17(20)3/h5-7,9-12,21H,4,8,13-15H2,1-3H3,(H,27,32)
InChIKeyMLKZRZBYZBLZBT-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.28
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46745997) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46745997
Molecular FormulaC25H28ClN5O2S
Molecular Weight498.05 g/mol
Exact Mass497.17
IUPAC NameN-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1C1CCCN1C(=O)c1ccccc1C
InChIInChI=1S/C25H28ClN5O2S/c1-4-30-23(21-13-8-14-31(21)24(33)18-10-6-5-9-16(18)2)28-29-25(30)34-15-22(32)27-20-12-7-11-19(26)17(20)3/h5-7,9-12,21H,4,8,13-15H2,1-3H3,(H,27,32)
InChIKeyMLKZRZBYZBLZBT-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-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 46753149
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-[[5-[1-(2-chlorobenzoyl)pyrrolidin-2-yl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 46753158
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
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-(2-ethyl-6-methylphenyl)acetamide
CID 46747620
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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 46753243
N-(3-chloro-2-methylphenyl)-2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19727069
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
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 3523659

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46745997) is N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1C1CCCN1C(=O)c1ccccc1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MLKZRZBYZBLZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-4-30-23(21-13-8-14-31(21)24(33)18-10-6-5-9-16(18)2)28-29-25(30)34-15-22(32)27-20-12-7-11-19(26)17(20)3/h5-7,9-12,21H,4,8,13-15H2,1-3H3,(H,27,32).
What are the key properties of N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]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 N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-[1-(2-methylbenzoyl)pyrrolidin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46745997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).