3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole

C10H18ClN3O2 — CID 63385511

IUPAC3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCOCCOCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C10H18ClN3O2/c1-8(2)9-12-13-10(11)14(9)4-5-16-7-6-15-3/h8H,4-7H2,1-3H3
InChIKeyDPGWUVBDNDNCPH-UHFFFAOYSA-N
MW247.73 g/mol
LogP1.72
Rot. Bonds7

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

3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 63385511) has the molecular formula C10H18ClN3O2 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID63385511
Molecular FormulaC10H18ClN3O2
Molecular Weight247.73 g/mol
Exact Mass247.11
IUPAC Name3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCOCCOCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C10H18ClN3O2/c1-8(2)9-12-13-10(11)14(9)4-5-16-7-6-15-3/h8H,4-7H2,1-3H3
InChIKeyDPGWUVBDNDNCPH-UHFFFAOYSA-N
XLogP1.72
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole (CID 63385511) is 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole is COCCOCCn1c(Cl)nnc1C(C)C.
What is the InChIKey of 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is DPGWUVBDNDNCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O2/c1-8(2)9-12-13-10(11)14(9)4-5-16-7-6-15-3/h8H,4-7H2,1-3H3.
What are the key properties of 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 247.73 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methoxyethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63385511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).