N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine

C8H14N4OS — CID 156868342

IUPACN-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESCSNCC1(Cn2cncn2)COC1
InChIInChI=1S/C8H14N4OS/c1-14-11-2-8(4-13-5-8)3-12-7-9-6-10-12/h6-7,11H,2-5H2,1H3
InChIKeyVMESBMBMNULAFN-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.16
Rot. Bonds5

About N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine

N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (PubChem CID 156868342) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.

Molecular Properties

Compound NameN-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
PubChem CID156868342
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC NameN-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESCSNCC1(Cn2cncn2)COC1
InChIInChI=1S/C8H14N4OS/c1-14-11-2-8(4-13-5-8)3-12-7-9-6-10-12/h6-7,11H,2-5H2,1H3
InChIKeyVMESBMBMNULAFN-UHFFFAOYSA-N
XLogP0.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The IUPAC name of N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (CID 156868342) is N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.
What is the SMILES notation for N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The canonical SMILES for N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is CSNCC1(Cn2cncn2)COC1.
What is the InChIKey of N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The InChIKey is VMESBMBMNULAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-14-11-2-8(4-13-5-8)3-12-7-9-6-10-12/h6-7,11H,2-5H2,1H3.
What are the key properties of N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine has a molecular weight of 214.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is sourced from PubChem (CID 156868342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).