3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole

C7H10ClN3O — CID 65334530

IUPAC3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESClc1n[nH]c(C2CCOCC2)n1
InChIInChI=1S/C7H10ClN3O/c8-7-9-6(10-11-7)5-1-3-12-4-2-5/h5H,1-4H2,(H,9,10,11)
InChIKeyQHCPZEBFTAQMSX-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.35
Rot. Bonds1

About 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole

3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole (PubChem CID 65334530) has the molecular formula C7H10ClN3O and a molecular weight of 187.63 g/mol. Its IUPAC name is 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole
PubChem CID65334530
Molecular FormulaC7H10ClN3O
Molecular Weight187.63 g/mol
Exact Mass187.05
IUPAC Name3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole
SMILESClc1n[nH]c(C2CCOCC2)n1
InChIInChI=1S/C7H10ClN3O/c8-7-9-6(10-11-7)5-1-3-12-4-2-5/h5H,1-4H2,(H,9,10,11)
InChIKeyQHCPZEBFTAQMSX-UHFFFAOYSA-N
XLogP1.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole (CID 65334530) is 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole is Clc1n[nH]c(C2CCOCC2)n1.
What is the InChIKey of 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole?
The InChIKey is QHCPZEBFTAQMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O/c8-7-9-6(10-11-7)5-1-3-12-4-2-5/h5H,1-4H2,(H,9,10,11).
What are the key properties of 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole?
3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole has a molecular weight of 187.63 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(oxan-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 65334530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).