N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C11H17N5OS — CID 136819639

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCn1cnnc1C/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17N5OS/c1-16-8-13-15-9(16)6-12-10-14-11(7-18-10)2-4-17-5-3-11/h8H,2-7H2,1H3,(H,12,14)
InChIKeyMOYKFLYOGORQCI-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.56
Rot. Bonds2

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819639) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819639
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCn1cnnc1C/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17N5OS/c1-16-8-13-15-9(16)6-12-10-14-11(7-18-10)2-4-17-5-3-11/h8H,2-7H2,1H3,(H,12,14)
InChIKeyMOYKFLYOGORQCI-UHFFFAOYSA-N
XLogP0.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine 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

N-[(2-methyl-1,3-thiazol-5-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003253
N-[2-(1-methylpyrazol-3-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730469
N-(1,3-thiazol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730372
N-[2-(4-methylpyrazol-1-yl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730450
N-[(1-methylpyrrolidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819525
N-[(2-methoxyphenyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819457
4,6-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine
CID 136755362
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-1,3-thiazolidin-2-imine
CID 135965124
N-(1,3-benzodioxol-5-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819669
N-(2-methyl-2-methylsulfanylpropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003296
N-[(1-methylpiperidin-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819605
N-(5-methylhexyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819771

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819639) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is Cn1cnnc1C/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is MOYKFLYOGORQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-16-8-13-15-9(16)6-12-10-14-11(7-18-10)2-4-17-5-3-11/h8H,2-7H2,1H3,(H,12,14).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 267.36 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).