3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile

C15H13N7OS — CID 71999613

IUPAC3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESC=CCn1c(N)nnc1SCc1nnc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C15H13N7OS/c1-2-6-22-14(17)20-21-15(22)24-9-12-18-19-13(23-12)11-5-3-4-10(7-11)8-16/h2-5,7H,1,6,9H2,(H2,17,20)
InChIKeyPEZVXFMNOXYIJT-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.26
Rot. Bonds6

About 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile

3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 71999613) has the molecular formula C15H13N7OS and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
PubChem CID71999613
Molecular FormulaC15H13N7OS
Molecular Weight339.38 g/mol
Exact Mass339.09
IUPAC Name3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
SMILESC=CCn1c(N)nnc1SCc1nnc(-c2cccc(C#N)c2)o1
InChIInChI=1S/C15H13N7OS/c1-2-6-22-14(17)20-21-15(22)24-9-12-18-19-13(23-12)11-5-3-4-10(7-11)8-16/h2-5,7H,1,6,9H2,(H2,17,20)
InChIKeyPEZVXFMNOXYIJT-UHFFFAOYSA-N
XLogP2.26
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 67070840
2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 38834157
3-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7201988
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
3-[5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
CID 167779291
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-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8882899
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 51140921
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 95990008
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78858717

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 71999613) is 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile is C=CCn1c(N)nnc1SCc1nnc(-c2cccc(C#N)c2)o1.
What is the InChIKey of 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
The InChIKey is PEZVXFMNOXYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7OS/c1-2-6-22-14(17)20-21-15(22)24-9-12-18-19-13(23-12)11-5-3-4-10(7-11)8-16/h2-5,7H,1,6,9H2,(H2,17,20).
What are the key properties of 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile?
3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 339.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 71999613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).