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

C17H22ClN5OS — CID 40660081

IUPAC(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C17H22ClN5OS/c1-3-19-15(24)12(2)25-17-21-20-16(22-10-6-7-11-22)23(17)14-9-5-4-8-13(14)18/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,19,24)/t12-/m0/s1
InChIKeyRZIUAGOADKENGD-LBPRGKRZSA-N
MW379.92 g/mol
LogP3.14
Rot. Bonds6

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

(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide (PubChem CID 40660081) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
PubChem CID40660081
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C17H22ClN5OS/c1-3-19-15(24)12(2)25-17-21-20-16(22-10-6-7-11-22)23(17)14-9-5-4-8-13(14)18/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,19,24)/t12-/m0/s1
InChIKeyRZIUAGOADKENGD-LBPRGKRZSA-N
XLogP3.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 46685265
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
(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
N-methyl-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46827042
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 46826193
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16586199
2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 27763489
3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55482415
2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 75657180
N-(2,6-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43015367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide (CID 40660081) is (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide is CCNC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl.
What is the InChIKey of (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide?
The InChIKey is RZIUAGOADKENGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-3-19-15(24)12(2)25-17-21-20-16(22-10-6-7-11-22)23(17)14-9-5-4-8-13(14)18/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,19,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide?
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide has a molecular weight of 379.92 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 40660081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).