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

C11H18ClN3O2 — CID 104766108

IUPAC3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CC1(OC)CCOC1
InChIInChI=1S/C11H18ClN3O2/c1-3-4-9-13-14-10(12)15(9)7-11(16-2)5-6-17-8-11/h3-8H2,1-2H3
InChIKeyQSOHAACERZGSAO-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.69
Rot. Bonds5

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

3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole (PubChem CID 104766108) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole
PubChem CID104766108
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CC1(OC)CCOC1
InChIInChI=1S/C11H18ClN3O2/c1-3-4-9-13-14-10(12)15(9)7-11(16-2)5-6-17-8-11/h3-8H2,1-2H3
InChIKeyQSOHAACERZGSAO-UHFFFAOYSA-N
XLogP1.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.69
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-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 55182587
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-(1,4-dioxan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole
CID 63385406
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-Chloro-5-cyclopropyl-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
CID 63385512
3-Tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
CID 63385555

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole (CID 104766108) is 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CC1(OC)CCOC1.
What is the InChIKey of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole?
The InChIKey is QSOHAACERZGSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-3-4-9-13-14-10(12)15(9)7-11(16-2)5-6-17-8-11/h3-8H2,1-2H3.
What are the key properties of 3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole?
3-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole has a molecular weight of 259.74 g/mol, XLogP of 1.69, 5 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-propyl-1,2,4-triazole is sourced from PubChem (CID 104766108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).