1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole

C15H25N3O2 — CID 72859745

IUPAC1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole
SMILESCCCCn1nc(C2CCCC2)nc1C1COCCO1
InChIInChI=1S/C15H25N3O2/c1-2-3-8-18-15(13-11-19-9-10-20-13)16-14(17-18)12-6-4-5-7-12/h12-13H,2-11H2,1H3
InChIKeySSGFJZAVXQDMNR-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.82
Rot. Bonds5

About 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole

1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole (PubChem CID 72859745) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole
PubChem CID72859745
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole
SMILESCCCCn1nc(C2CCCC2)nc1C1COCCO1
InChIInChI=1S/C15H25N3O2/c1-2-3-8-18-15(13-11-19-9-10-20-13)16-14(17-18)12-6-4-5-7-12/h12-13H,2-11H2,1H3
InChIKeySSGFJZAVXQDMNR-UHFFFAOYSA-N
XLogP2.82
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole?
The IUPAC name of 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole (CID 72859745) is 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole is CCCCn1nc(C2CCCC2)nc1C1COCCO1.
What is the InChIKey of 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole?
The InChIKey is SSGFJZAVXQDMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-3-8-18-15(13-11-19-9-10-20-13)16-14(17-18)12-6-4-5-7-12/h12-13H,2-11H2,1H3.
What are the key properties of 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole?
1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole has a molecular weight of 279.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclopentyl-5-(1,4-dioxan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 72859745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).