2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole

C16H17N5OS — CID 78807800

IUPAC2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC=CCn1c(C)nnc1SC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H17N5OS/c1-4-10-21-12(3)17-20-16(21)23-11(2)14-18-19-15(22-14)13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3
InChIKeyNIZMXDYDCKBNGF-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.68
Rot. Bonds6

About 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole

2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 78807800) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID78807800
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
SMILESC=CCn1c(C)nnc1SC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C16H17N5OS/c1-4-10-21-12(3)17-20-16(21)23-11(2)14-18-19-15(22-14)13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3
InChIKeyNIZMXDYDCKBNGF-UHFFFAOYSA-N
XLogP3.68
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 78812077
2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629997
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
3-methyl-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 47021827
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
2-[(1R)-1-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7630065
2-[(1R)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629926
2-[1-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43031924
4-[4-(2-methylpropyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 74637277
2-[1-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 46821446
2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 38834157
5-phenyl-3-[(1S)-1-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 99794593

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (CID 78807800) is 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is C=CCn1c(C)nnc1SC(C)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is NIZMXDYDCKBNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-4-10-21-12(3)17-20-16(21)23-11(2)14-18-19-15(22-14)13-8-6-5-7-9-13/h4-9,11H,1,10H2,2-3H3.
What are the key properties of 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?
2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 327.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 78807800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).