3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine

C7H12N4OS — CID 130715011

IUPAC3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1cnnc1SC1CCCOC1
InChIInChI=1S/C7H12N4OS/c8-11-5-9-10-7(11)13-6-2-1-3-12-4-6/h5-6H,1-4,8H2
InChIKeyNYJBMWPYNSHPIQ-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.26
Rot. Bonds2

About 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine

3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 130715011) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID130715011
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1cnnc1SC1CCCOC1
InChIInChI=1S/C7H12N4OS/c8-11-5-9-10-7(11)13-6-2-1-3-12-4-6/h5-6H,1-4,8H2
InChIKeyNYJBMWPYNSHPIQ-UHFFFAOYSA-N
XLogP0.26
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine (CID 130715011) is 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine is Nn1cnnc1SC1CCCOC1.
What is the InChIKey of 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is NYJBMWPYNSHPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c8-11-5-9-10-7(11)13-6-2-1-3-12-4-6/h5-6H,1-4,8H2.
What are the key properties of 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine?
3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 200.27 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 130715011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).