1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine

C12H20N4OS — CID 79911337

IUPAC1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ncn[nH]1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C12H20N4OS/c13-10(11-14-8-15-16-11)9-1-4-17-12(7-9)2-5-18-6-3-12/h8-10H,1-7,13H2,(H,14,15,16)
InChIKeyYNFVAPBUPMSDFH-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.50
Rot. Bonds2

About 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine

1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 79911337) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID79911337
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
SMILESNC(c1ncn[nH]1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C12H20N4OS/c13-10(11-14-8-15-16-11)9-1-4-17-12(7-9)2-5-18-6-3-12/h8-10H,1-7,13H2,(H,14,15,16)
InChIKeyYNFVAPBUPMSDFH-UHFFFAOYSA-N
XLogP1.50
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-oxaspiro[3.5]nonan-8-yl(1H-1,2,4-triazol-5-yl)methyl]hydrazine
CID 105230654
oxolan-3-yl(1H-1,2,4-triazol-5-yl)methanamine
CID 65363411
oxan-4-yl(1H-1,2,4-triazol-5-yl)methanamine
CID 65363356
(6-methoxypyrimidin-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 102950732
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106755669
(3,5-difluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79908412
(5-ethylthiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018081
(3-methylfuran-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 104804592
(4-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914498
(2-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79914958
(3-bromothiophen-2-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105018106
[1-oxa-9-thiaspiro[5.5]undecan-4-yl(2H-triazol-4-yl)methyl]hydrazine
CID 105254675

Frequently Asked Questions

What is the IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine (CID 79911337) is 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine is NC(c1ncn[nH]1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is YNFVAPBUPMSDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c13-10(11-14-8-15-16-11)9-1-4-17-12(7-9)2-5-18-6-3-12/h8-10H,1-7,13H2,(H,14,15,16).
What are the key properties of 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine?
1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 268.39 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-9-thiaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 79911337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).