3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole

C10H14ClN5O — CID 106408176

IUPAC3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(Cl)nnc2C(C)(C)C)no1
InChIInChI=1S/C10H14ClN5O/c1-6-12-7(15-17-6)5-16-8(10(2,3)4)13-14-9(16)11/h5H2,1-4H3
InChIKeyPRMBPNYWVGWRPH-UHFFFAOYSA-N
MW255.71 g/mol
LogP1.97
Rot. Bonds2

About 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole

3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106408176) has the molecular formula C10H14ClN5O and a molecular weight of 255.71 g/mol. Its IUPAC name is 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106408176
Molecular FormulaC10H14ClN5O
Molecular Weight255.71 g/mol
Exact Mass255.09
IUPAC Name3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(Cl)nnc2C(C)(C)C)no1
InChIInChI=1S/C10H14ClN5O/c1-6-12-7(15-17-6)5-16-8(10(2,3)4)13-14-9(16)11/h5H2,1-4H3
InChIKeyPRMBPNYWVGWRPH-UHFFFAOYSA-N
XLogP1.97
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole (CID 106408176) is 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cn2c(Cl)nnc2C(C)(C)C)no1.
What is the InChIKey of 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is PRMBPNYWVGWRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O/c1-6-12-7(15-17-6)5-16-8(10(2,3)4)13-14-9(16)11/h5H2,1-4H3.
What are the key properties of 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole?
3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 255.71 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106408176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).