5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C15H17N5O3S — CID 167818957

IUPAC5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCCC(c1ccccc1)S(=O)(=O)C(C)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C15H17N5O3S/c1-3-12(11-7-5-4-6-8-11)24(21,22)10(2)15-18-14(20-23-15)13-16-9-17-19-13/h4-10,12H,3H2,1-2H3,(H,16,17,19)
InChIKeyHDXNGWUUQSEHLO-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.48
Rot. Bonds6

About 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 167818957) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID167818957
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCCC(c1ccccc1)S(=O)(=O)C(C)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C15H17N5O3S/c1-3-12(11-7-5-4-6-8-11)24(21,22)10(2)15-18-14(20-23-15)13-16-9-17-19-13/h4-10,12H,3H2,1-2H3,(H,16,17,19)
InChIKeyHDXNGWUUQSEHLO-UHFFFAOYSA-N
XLogP2.48
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-phenylpropyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944290
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104899989
5-[1-(4-benzhydrylpiperazin-1-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 71866134
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274008
2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222379
N-ethyl-2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63560671
2-chloro-N-[2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide
CID 75386931
1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
4-propyl-2-[(1S)-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanyl-1H-pyrimidin-6-one
CID 137082832
5-(2-phenylethyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944633
5-[1-(2-methylfuran-3-yl)sulfanylethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 91649242

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 167818957) is 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is CCC(c1ccccc1)S(=O)(=O)C(C)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is HDXNGWUUQSEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-3-12(11-7-5-4-6-8-11)24(21,22)10(2)15-18-14(20-23-15)13-16-9-17-19-13/h4-10,12H,3H2,1-2H3,(H,16,17,19).
What are the key properties of 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 347.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-phenylpropylsulfonyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 167818957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).