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

C9H14ClN3O2 — CID 104766105

IUPAC3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole
SMILESCOC1(Cn2c(C)nnc2Cl)CCOC1
InChIInChI=1S/C9H14ClN3O2/c1-7-11-12-8(10)13(7)5-9(14-2)3-4-15-6-9/h3-6H2,1-2H3
InChIKeyJQNNGWPBUJNFRY-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.05
Rot. Bonds3

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

3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole (PubChem CID 104766105) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole
PubChem CID104766105
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole
SMILESCOC1(Cn2c(C)nnc2Cl)CCOC1
InChIInChI=1S/C9H14ClN3O2/c1-7-11-12-8(10)13(7)5-9(14-2)3-4-15-6-9/h3-6H2,1-2H3
InChIKeyJQNNGWPBUJNFRY-UHFFFAOYSA-N
XLogP1.05
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane
CID 138001864
3-Chloro-4-(1,4-dioxan-2-ylmethyl)-5-methyl-1,2,4-triazole
CID 63385356
3-Chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole
CID 63385358
3-Chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole
CID 63385405
3-Chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propyl-1,2,4-triazole
CID 63385510
3-Chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 63385511
3-Chloro-5-methyl-4-(oxolan-3-ylmethyl)-1,2,4-triazole
CID 63385730
3-Chloro-5-ethyl-4-(oxolan-3-ylmethyl)-1,2,4-triazole
CID 63385732
3-Chloro-4-(oxolan-3-ylmethyl)-5-propyl-1,2,4-triazole
CID 63385779
3-Chloro-4-(oxolan-3-ylmethyl)-5-propan-2-yl-1,2,4-triazole
CID 63385780
3-Chloro-4-[2-(3-methylbutoxy)ethyl]-5-propyl-1,2,4-triazole
CID 63389300
3-Chloro-5-methyl-4-[(2-methyloxolan-2-yl)methyl]-1,2,4-triazole
CID 80193707

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole (CID 104766105) is 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole is COC1(Cn2c(C)nnc2Cl)CCOC1.
What is the InChIKey of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole?
The InChIKey is JQNNGWPBUJNFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-7-11-12-8(10)13(7)5-9(14-2)3-4-15-6-9/h3-6H2,1-2H3.
What are the key properties of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole?
3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole has a molecular weight of 231.68 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 104766105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).