3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

C11H8ClN5O — CID 16736460

IUPAC3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(Cn3cncn3)n2)cc1
InChIInChI=1S/C11H8ClN5O/c12-9-3-1-8(2-4-9)11-15-10(18-16-11)5-17-7-13-6-14-17/h1-4,6-7H,5H2
InChIKeyHBIPSJVARCUYLX-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.03
Rot. Bonds3

About 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 16736460) has the molecular formula C11H8ClN5O and a molecular weight of 261.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID16736460
Molecular FormulaC11H8ClN5O
Molecular Weight261.67 g/mol
Exact Mass261.04
IUPAC Name3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(Cn3cncn3)n2)cc1
InChIInChI=1S/C11H8ClN5O/c12-9-3-1-8(2-4-9)11-15-10(18-16-11)5-17-7-13-6-14-17/h1-4,6-7H,5H2
InChIKeyHBIPSJVARCUYLX-UHFFFAOYSA-N
XLogP2.03
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 110170443
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-methylazanium
CID 7385191
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
CID 60602055
3-[3-chloro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532593
(2R)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95350971
3-(4-chlorophenyl)-5-[[4-[(5-pyridin-4-ylpyrazol-1-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 56539056
3-[3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532683
3-(4-chlorophenyl)-5-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8539727
3-(4-chlorophenyl)-5-[2-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 110170511
3-(4-methylphenyl)-5-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95342707
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 16779790

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole (CID 16736460) is 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(Cn3cncn3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is HBIPSJVARCUYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O/c12-9-3-1-8(2-4-9)11-15-10(18-16-11)5-17-7-13-6-14-17/h1-4,6-7H,5H2.
What are the key properties of 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 261.67 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16736460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).