methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole

C13H14N2O — CID 161302444

IUPACmethane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole
SMILESC.CC#Cc1cccc(-c2nnc(C)o2)c1
InChIInChI=1S/C12H10N2O.CH4/c1-3-5-10-6-4-7-11(8-10)12-14-13-9(2)15-12;/h4,6-8H,1-2H3;1H4
InChIKeyVHULQOWSRVDBCE-UHFFFAOYSA-N
MW214.27 g/mol
LogP3.05
Rot. Bonds1

About methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole

methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole (PubChem CID 161302444) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Namemethane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole
PubChem CID161302444
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Namemethane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole
SMILESC.CC#Cc1cccc(-c2nnc(C)o2)c1
InChIInChI=1S/C12H10N2O.CH4/c1-3-5-10-6-4-7-11(8-10)12-14-13-9(2)15-12;/h4,6-8H,1-2H3;1H4
InChIKeyVHULQOWSRVDBCE-UHFFFAOYSA-N
XLogP3.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
ethane;2-methyl-5-[3-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 166546394
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476
2-[3-[3-[(1R)-1-methoxyethyl]phenyl]phenyl]-5-methyl-1,3,4-oxadiazole
CID 97437656
2-methyl-5-pyridin-3-yl-1,3,4-oxadiazole
CID 5052252
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
3-(5-bromo-1,3,4-oxadiazol-2-yl)benzonitrile
CID 114771083
N,N-diethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 13409705
2-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 170557742
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-(3-methylphenyl)-5-pyridin-4-yl-1,3,4-oxadiazole
CID 872987
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzenesulfonamide
CID 110725699

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole?
The IUPAC name of methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole (CID 161302444) is methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole is C.CC#Cc1cccc(-c2nnc(C)o2)c1.
What is the InChIKey of methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole?
The InChIKey is VHULQOWSRVDBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.CH4/c1-3-5-10-6-4-7-11(8-10)12-14-13-9(2)15-12;/h4,6-8H,1-2H3;1H4.
What are the key properties of methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole?
methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole has a molecular weight of 214.27 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-5-(3-prop-1-ynylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 161302444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).