2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole

C12H11N5O — CID 145294743

IUPAC2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc(-c3nnco3)cc2)n1C
InChIInChI=1S/C12H11N5O/c1-8-14-15-11(17(8)2)9-3-5-10(6-4-9)12-16-13-7-18-12/h3-7H,1-2H3
InChIKeyQLINROSYVJURDY-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.84
Rot. Bonds2

About 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole

2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 145294743) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole
PubChem CID145294743
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc(-c3nnco3)cc2)n1C
InChIInChI=1S/C12H11N5O/c1-8-14-15-11(17(8)2)9-3-5-10(6-4-9)12-16-13-7-18-12/h3-7H,1-2H3
InChIKeyQLINROSYVJURDY-UHFFFAOYSA-N
XLogP1.84
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3,4-oxadiazol-2-yl)phenyl]boronic acid
CID 10219751
benzene;2-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 22354178
[4-(1,3,4-oxadiazol-2-yl)phenyl]methanamine
CID 39869198
N-methyl-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanamine
CID 141270566
N,N-diethyl-4-(1,3,4-oxadiazol-2-yl)aniline
CID 22345896
2-[4-[(Z)-2-fluoroprop-1-enyl]phenyl]-1,3,4-oxadiazole
CID 174462886
2-(1-methylpyrrol-2-yl)-1,3,4-oxadiazole
CID 131153650
4-(1,3,4-oxadiazol-2-yl)benzamide
CID 43236825
2-(3-methylphenyl)-1,3,4-oxadiazole
CID 22937238
2-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-1,3,4-oxadiazole
CID 70734595
2-bromo-2-methyl-N-[4-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 114328432
(2R)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 7908205

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole (CID 145294743) is 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole is Cc1nnc(-c2ccc(-c3nnco3)cc2)n1C.
What is the InChIKey of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is QLINROSYVJURDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-8-14-15-11(17(8)2)9-3-5-10(6-4-9)12-16-13-7-18-12/h3-7H,1-2H3.
What are the key properties of 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole?
2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 241.25 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 145294743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).