5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

C19H23ClN6OS — CID 24631405

IUPAC5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H23ClN6OS/c1-13(2)10-16-21-17(27-24-16)12-28-19-23-22-18(25-8-3-4-9-25)26(19)15-7-5-6-14(20)11-15/h5-7,11,13H,3-4,8-10,12H2,1-2H3
InChIKeyAUCXKMNDXDCBCP-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.39
Rot. Bonds7

About 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 24631405) has the molecular formula C19H23ClN6OS and a molecular weight of 418.95 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID24631405
Molecular FormulaC19H23ClN6OS
Molecular Weight418.95 g/mol
Exact Mass418.13
IUPAC Name5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H23ClN6OS/c1-13(2)10-16-21-17(27-24-16)12-28-19-23-22-18(25-8-3-4-9-25)26(19)15-7-5-6-14(20)11-15/h5-7,11,13H,3-4,8-10,12H2,1-2H3
InChIKeyAUCXKMNDXDCBCP-UHFFFAOYSA-N
XLogP4.39
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 134056304
5-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 24649700
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 46826712
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55863829
4-(3-chlorophenyl)-3-(2-ethoxyethylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 60604484
(1S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41471351
(2S)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 40678114
5-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 55522498
1-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17401350
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
5-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 24631345

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 24631405) is 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1noc(CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is AUCXKMNDXDCBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6OS/c1-13(2)10-16-21-17(27-24-16)12-28-19-23-22-18(25-8-3-4-9-25)26(19)15-7-5-6-14(20)11-15/h5-7,11,13H,3-4,8-10,12H2,1-2H3.
What are the key properties of 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 418.95 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 24631405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).