3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole

C4H2ClN5O — CID 112571918

IUPAC3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole
SMILESClc1noc(-c2cn[nH]n2)n1
InChIInChI=1S/C4H2ClN5O/c5-4-7-3(11-9-4)2-1-6-10-8-2/h1H,(H,6,8,10)
InChIKeyPLVZUNLEMQDYON-UHFFFAOYSA-N
MW171.55 g/mol
LogP0.51
Rot. Bonds1

About 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole

3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole (PubChem CID 112571918) has the molecular formula C4H2ClN5O and a molecular weight of 171.55 g/mol. Its IUPAC name is 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole
PubChem CID112571918
Molecular FormulaC4H2ClN5O
Molecular Weight171.55 g/mol
Exact Mass170.99
IUPAC Name3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole
SMILESClc1noc(-c2cn[nH]n2)n1
InChIInChI=1S/C4H2ClN5O/c5-4-7-3(11-9-4)2-1-6-10-8-2/h1H,(H,6,8,10)
InChIKeyPLVZUNLEMQDYON-UHFFFAOYSA-N
XLogP0.51
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.55
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660324
1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096543
3-chloro-5-(1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 112571866
3-chloro-5-(thiadiazol-4-yl)-1,2,4-oxadiazole
CID 112571871
4-bromo-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885778
3-chloro-5-(6-methylpyridazin-3-yl)-1,2,4-oxadiazole
CID 130821686
4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904488
5-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706857
2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 82830916
3-chloro-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 112572079
3-chloro-5-(2,6-dimethoxyphenyl)-1,2,4-oxadiazole
CID 112571983
5-(5-bromothiophen-2-yl)-3-chloro-1,2,4-oxadiazole
CID 112572132

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole (CID 112571918) is 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole is Clc1noc(-c2cn[nH]n2)n1.
What is the InChIKey of 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is PLVZUNLEMQDYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClN5O/c5-4-7-3(11-9-4)2-1-6-10-8-2/h1H,(H,6,8,10).
What are the key properties of 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole?
3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 171.55 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2H-triazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).