3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole

C9H14ClN3O — CID 63384859

IUPAC3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1C(C)C1CCCO1
InChIInChI=1S/C9H14ClN3O/c1-6(8-4-3-5-14-8)13-7(2)11-12-9(13)10/h6,8H,3-5H2,1-2H3
InChIKeyYVZCXOXBEQYYRK-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.98
Rot. Bonds2

About 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole

3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole (PubChem CID 63384859) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole
PubChem CID63384859
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1C(C)C1CCCO1
InChIInChI=1S/C9H14ClN3O/c1-6(8-4-3-5-14-8)13-7(2)11-12-9(13)10/h6,8H,3-5H2,1-2H3
InChIKeyYVZCXOXBEQYYRK-UHFFFAOYSA-N
XLogP1.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(oxolan-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62896144
2-[4,6-dimethyl-2-oxo-1-[1-(oxolan-2-yl)ethyl]pyrimidin-5-yl]propanoic acid
CID 62097082
2-(1-chloroethyl)-5-methyl-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667623
6-methyl-3-[1-(oxolan-2-yl)ethyl]imidazo[4,5-b]pyridin-2-amine
CID 79301180
2-[[4-[1-(oxolan-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43534244
4-chloro-2-[1-[1-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 61378568
5-methyl-3-[1-(oxolan-2-yl)ethyl]imidazolidin-4-one
CID 83244374
2-(2-chloroethyl)-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667620
2-tert-butyl-1-[1-(oxolan-2-yl)ethyl]benzimidazol-5-amine
CID 62507702
2-(chloromethyl)-6-fluoro-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 55067885
2-(1-chloroethyl)-5-fluoro-1-[1-(oxolan-2-yl)ethyl]benzimidazole
CID 43667615
1-[1-(oxolan-2-yl)ethyl]piperazine
CID 60862286

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole (CID 63384859) is 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole is Cc1nnc(Cl)n1C(C)C1CCCO1.
What is the InChIKey of 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The InChIKey is YVZCXOXBEQYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-6(8-4-3-5-14-8)13-7(2)11-12-9(13)10/h6,8H,3-5H2,1-2H3.
What are the key properties of 3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole?
3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole has a molecular weight of 215.68 g/mol, XLogP of 1.98, 2 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-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63384859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).