3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole

C8H12ClN3O — CID 63384862

IUPAC3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C8H12ClN3O/c1-6-10-11-8(9)12(6)7-2-4-13-5-3-7/h7H,2-5H2,1H3
InChIKeyYKAIYBKITXCUAK-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.59
Rot. Bonds1

About 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole

3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole (PubChem CID 63384862) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole
PubChem CID63384862
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C8H12ClN3O/c1-6-10-11-8(9)12(6)7-2-4-13-5-3-7/h7H,2-5H2,1H3
InChIKeyYKAIYBKITXCUAK-UHFFFAOYSA-N
XLogP1.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole (CID 63384862) is 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole is Cc1nnc(Cl)n1C1CCOCC1.
What is the InChIKey of 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is YKAIYBKITXCUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6-10-11-8(9)12(6)7-2-4-13-5-3-7/h7H,2-5H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole?
3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 201.66 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 63384862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).