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

C22H24ClN5OS — CID 46826226

IUPACN-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C22H24ClN5OS/c1-16(20(29)24-15-17-9-3-2-4-10-17)30-22-26-25-21(27-13-7-8-14-27)28(22)19-12-6-5-11-18(19)23/h2-6,9-12,16H,7-8,13-15H2,1H3,(H,24,29)
InChIKeyMXLBSBYXRSIORQ-UHFFFAOYSA-N
MW441.99 g/mol
LogP4.32
Rot. Bonds7

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

N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46826226) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46826226
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC NameN-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)NCc1ccccc1
InChIInChI=1S/C22H24ClN5OS/c1-16(20(29)24-15-17-9-3-2-4-10-17)30-22-26-25-21(27-13-7-8-14-27)28(22)19-12-6-5-11-18(19)23/h2-6,9-12,16H,7-8,13-15H2,1H3,(H,24,29)
InChIKeyMXLBSBYXRSIORQ-UHFFFAOYSA-N
XLogP4.32
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500119
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 46685265
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51319233
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46826193
N-benzyl-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78551929
N-(benzylcarbamoyl)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500288
(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 27961435
(2S)-N-benzyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7042204

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46826226) is N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is MXLBSBYXRSIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-16(20(29)24-15-17-9-3-2-4-10-17)30-22-26-25-21(27-13-7-8-14-27)28(22)19-12-6-5-11-18(19)23/h2-6,9-12,16H,7-8,13-15H2,1H3,(H,24,29).
What are the key properties of N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 441.99 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46826226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).