3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile

C14H10N6O — CID 70847582

IUPAC3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(C#N)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C14H10N6O/c1-10-4-11(7-15)6-12(5-10)14-16-8-20(19-14)3-2-13-18-17-9-21-13/h2-6,8-9H,1H3/b3-2-
InChIKeyGRPRHXMZQXZJLN-IHWYPQMZSA-N
MW278.28 g/mol
LogP2.14
Rot. Bonds3

About 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile

3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 70847582) has the molecular formula C14H10N6O and a molecular weight of 278.28 g/mol. Its IUPAC name is 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile
PubChem CID70847582
Molecular FormulaC14H10N6O
Molecular Weight278.28 g/mol
Exact Mass278.09
IUPAC Name3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1cc(C#N)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C14H10N6O/c1-10-4-11(7-15)6-12(5-10)14-16-8-20(19-14)3-2-13-18-17-9-21-13/h2-6,8-9H,1H3/b3-2-
InChIKeyGRPRHXMZQXZJLN-IHWYPQMZSA-N
XLogP2.14
TPSA93.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(Z)-2-(2-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)vinyl)-1,3,4-oxadiazole
CID 57519758
2-(3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)prop-1-en-2-yl)-1,3,4-oxadiazole
CID 78425812
3-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 57524428
3-[1-[2-(1,3,4-Oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 70565294
2-[(Z)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 70847683
2-[2-[3-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 76553592
2-[2-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 77942083
2-[3-[3-[3-Methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
CID 118673300
2-[3-[3-[3-(Fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-1-en-2-yl]-1,3,4-oxadiazole
CID 118674422
2-[2-[3-[3-(2-Methylpropyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 123514889
3-[1-[(Z)-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
CID 137482082
3-[1-[(Z)-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)benzaldehyde
CID 137482091

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile (CID 70847582) is 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile is Cc1cc(C#N)cc(-c2ncn(/C=C\c3nnco3)n2)c1.
What is the InChIKey of 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is GRPRHXMZQXZJLN-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H10N6O/c1-10-4-11(7-15)6-12(5-10)14-16-8-20(19-14)3-2-13-18-17-9-21-13/h2-6,8-9H,1H3/b3-2-.
What are the key properties of 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile?
3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 278.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 70847582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).