2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide

C23H26ClN5O3S — CID 46685265

IUPAC2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCCC3)n2-c2ccccc2Cl)c1
InChIInChI=1S/C23H26ClN5O3S/c1-15(21(30)25-18-14-16(31-2)10-11-20(18)32-3)33-23-27-26-22(28-12-6-7-13-28)29(23)19-9-5-4-8-17(19)24/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,25,30)
InChIKeyZUXYZGSAVUEUPO-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.66
Rot. Bonds8

About 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide

2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (PubChem CID 46685265) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
PubChem CID46685265
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Name2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
SMILESCOc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCCC3)n2-c2ccccc2Cl)c1
InChIInChI=1S/C23H26ClN5O3S/c1-15(21(30)25-18-14-16(31-2)10-11-20(18)32-3)33-23-27-26-22(28-12-6-7-13-28)29(23)19-9-5-4-8-17(19)24/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,25,30)
InChIKeyZUXYZGSAVUEUPO-UHFFFAOYSA-N
XLogP4.66
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 75657180
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826083
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
N-(2,6-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43015367
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226
N-(2,5-dimethoxyphenyl)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826838
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46826193
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609151
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 42890949
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500119
(2R)-2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 42108952
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (CID 46685265) is 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide is COc1ccc(OC)c(NC(=O)C(C)Sc2nnc(N3CCCC3)n2-c2ccccc2Cl)c1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
The InChIKey is ZUXYZGSAVUEUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-15(21(30)25-18-14-16(31-2)10-11-20(18)32-3)33-23-27-26-22(28-12-6-7-13-28)29(23)19-9-5-4-8-17(19)24/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,25,30).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide?
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide has a molecular weight of 488.01 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 46685265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).