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

C10H16ClN3O — CID 63384914

IUPAC3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C10H16ClN3O/c1-2-3-9-12-13-10(11)14(9)8-4-6-15-7-5-8/h8H,2-7H2,1H3
InChIKeyBNQQNPQJBIRJSD-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.24
Rot. Bonds3

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

3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole (PubChem CID 63384914) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole
PubChem CID63384914
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C1CCOCC1
InChIInChI=1S/C10H16ClN3O/c1-2-3-9-12-13-10(11)14(9)8-4-6-15-7-5-8/h8H,2-7H2,1H3
InChIKeyBNQQNPQJBIRJSD-UHFFFAOYSA-N
XLogP2.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole (CID 63384914) is 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1C1CCOCC1.
What is the InChIKey of 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole?
The InChIKey is BNQQNPQJBIRJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c1-2-3-9-12-13-10(11)14(9)8-4-6-15-7-5-8/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole?
3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole has a molecular weight of 229.71 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxan-4-yl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63384914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).