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

C12H20ClN3O2 — CID 104766106

IUPAC3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole
SMILESCOC1(Cn2c(Cl)nnc2C(C)(C)C)CCOC1
InChIInChI=1S/C12H20ClN3O2/c1-11(2,3)9-14-15-10(13)16(9)7-12(17-4)5-6-18-8-12/h5-8H2,1-4H3
InChIKeyQTOQZIOVLGQENR-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.03
Rot. Bonds3

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

3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole (PubChem CID 104766106) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole
PubChem CID104766106
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Name3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole
SMILESCOC1(Cn2c(Cl)nnc2C(C)(C)C)CCOC1
InChIInChI=1S/C12H20ClN3O2/c1-11(2,3)9-14-15-10(13)16(9)7-12(17-4)5-6-18-8-12/h5-8H2,1-4H3
InChIKeyQTOQZIOVLGQENR-UHFFFAOYSA-N
XLogP2.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-3-methoxyoxolan-3-yl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 164633944
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-propyl-1,2,4-triazole
CID 63385405
3-Tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
CID 63385408
3-Chloro-5-ethyl-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
CID 63385509
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-Tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
CID 63385555
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-Tert-butyl-5-chloro-4-(oxolan-3-ylmethyl)-1,2,4-triazole
CID 63385782

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole (CID 104766106) is 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole is COC1(Cn2c(Cl)nnc2C(C)(C)C)CCOC1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole?
The InChIKey is QTOQZIOVLGQENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-11(2,3)9-14-15-10(13)16(9)7-12(17-4)5-6-18-8-12/h5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole has a molecular weight of 273.76 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 104766106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).