3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole

C10H18ClN3O — CID 63384293

IUPAC3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCOCCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C10H18ClN3O/c1-4-15-7-5-6-14-9(8(2)3)12-13-10(14)11/h8H,4-7H2,1-3H3
InChIKeyROIAERXDDHLJMD-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.48
Rot. Bonds6

About 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63384293) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63384293
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole
SMILESCCOCCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C10H18ClN3O/c1-4-15-7-5-6-14-9(8(2)3)12-13-10(14)11/h8H,4-7H2,1-3H3
InChIKeyROIAERXDDHLJMD-UHFFFAOYSA-N
XLogP2.48
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 55259354
3-Chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827792
3-Chloro-5-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827793
3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
4-(2-Methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213671
3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 103213672
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213678
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 103213685
3-(Chloromethyl)-4-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213687
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1,2,4-triazole
CID 103213688
3-(Chloromethyl)-4-propyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213690
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
CID 103213691

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole (CID 63384293) is 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole is CCOCCCn1c(Cl)nnc1C(C)C.
What is the InChIKey of 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is ROIAERXDDHLJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-4-15-7-5-6-14-9(8(2)3)12-13-10(14)11/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 231.73 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-ethoxypropyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63384293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).