3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole

C11H18ClN3O — CID 63389685

IUPAC3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCC1CCCO1
InChIInChI=1S/C11H18ClN3O/c1-2-4-10-13-14-11(12)15(10)7-6-9-5-3-8-16-9/h9H,2-8H2,1H3
InChIKeyMJYKYFGCVUGNDC-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.45
Rot. Bonds5

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

3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole (PubChem CID 63389685) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole
PubChem CID63389685
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCC1CCCO1
InChIInChI=1S/C11H18ClN3O/c1-2-4-10-13-14-11(12)15(10)7-6-9-5-3-8-16-9/h9H,2-8H2,1H3
InChIKeyMJYKYFGCVUGNDC-UHFFFAOYSA-N
XLogP2.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole (CID 63389685) is 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CCC1CCCO1.
What is the InChIKey of 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
The InChIKey is MJYKYFGCVUGNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-2-4-10-13-14-11(12)15(10)7-6-9-5-3-8-16-9/h9H,2-8H2,1H3.
What are the key properties of 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole?
3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole has a molecular weight of 243.74 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(oxolan-2-yl)ethyl]-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63389685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).