2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

C16H17N5OS — CID 38834157

IUPAC2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESC=CCn1c(C)nnc1SCc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C16H17N5OS/c1-4-9-21-12(3)17-20-16(21)23-10-14-18-19-15(22-14)13-7-5-11(2)6-8-13/h4-8H,1,9-10H2,2-3H3
InChIKeyJZVKDIQTGBEUIU-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.42
Rot. Bonds6

About 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 38834157) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID38834157
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
SMILESC=CCn1c(C)nnc1SCc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C16H17N5OS/c1-4-9-21-12(3)17-20-16(21)23-10-14-18-19-15(22-14)13-7-5-11(2)6-8-13/h4-8H,1,9-10H2,2-3H3
InChIKeyJZVKDIQTGBEUIU-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38842040
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 37286084
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-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 95990008
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37083287
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78858717
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 71999613
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38827055

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole (CID 38834157) is 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is C=CCn1c(C)nnc1SCc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is JZVKDIQTGBEUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-4-9-21-12(3)17-20-16(21)23-10-14-18-19-15(22-14)13-7-5-11(2)6-8-13/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 327.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 38834157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).