3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole

C16H19N5O2S — CID 97225958

IUPAC3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(C[S@](=O)[C@H](C)c2cn(-c3ccccc3)nn2)no1
InChIInChI=1S/C16H19N5O2S/c1-3-7-16-17-15(19-23-16)11-24(22)12(2)14-10-21(20-18-14)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3/t12-,24+/m1/s1
InChIKeyFXOIQYITLDYTDQ-YYUOZPCZSA-N
MW345.43 g/mol
LogP2.61
Rot. Bonds7

About 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole

3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole (PubChem CID 97225958) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole
PubChem CID97225958
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole
SMILESCCCc1nc(C[S@](=O)[C@H](C)c2cn(-c3ccccc3)nn2)no1
InChIInChI=1S/C16H19N5O2S/c1-3-7-16-17-15(19-23-16)11-24(22)12(2)14-10-21(20-18-14)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3/t12-,24+/m1/s1
InChIKeyFXOIQYITLDYTDQ-YYUOZPCZSA-N
XLogP2.61
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethyl-4-[[(R)-[(1S)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-1,2-oxazole
CID 97225951
5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 81448430
(2R)-N-[(4-methylphenyl)methyl]-2-[(S)-(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfinyl]propanamide
CID 95064165
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
4-[(1R)-1-(3-methylbutylsulfonyl)ethyl]-1-phenyltriazole
CID 97014497
5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 66216564
5-phenyl-3-(1-thiophen-2-ylethylsulfinylmethyl)-1,2,4-oxadiazole
CID 84591571
3-[[(R)-[(1R)-1-(4-chlorophenyl)ethyl]sulfinyl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 97236376
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
CID 79529452
2-amino-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119345704
4-butyl-1-phenyltriazole
CID 25191665
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carbaldehyde
CID 66408352

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole (CID 97225958) is 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole is CCCc1nc(C[S@](=O)[C@H](C)c2cn(-c3ccccc3)nn2)no1.
What is the InChIKey of 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole?
The InChIKey is FXOIQYITLDYTDQ-YYUOZPCZSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-3-7-16-17-15(19-23-16)11-24(22)12(2)14-10-21(20-18-14)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3/t12-,24+/m1/s1.
What are the key properties of 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole?
3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole has a molecular weight of 345.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-[(1R)-1-(1-phenyltriazol-4-yl)ethyl]sulfinyl]methyl]-5-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 97225958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).