3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine

C11H20N4OS — CID 104604592

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine
SMILESCCCNC1CCOCC1Sc1ncnn1C
InChIInChI=1S/C11H20N4OS/c1-3-5-12-9-4-6-16-7-10(9)17-11-13-8-14-15(11)2/h8-10,12H,3-7H2,1-2H3
InChIKeyDBNVJHXQVIMMHL-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.06
Rot. Bonds5

About 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine

3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine (PubChem CID 104604592) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine
PubChem CID104604592
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine
SMILESCCCNC1CCOCC1Sc1ncnn1C
InChIInChI=1S/C11H20N4OS/c1-3-5-12-9-4-6-16-7-10(9)17-11-13-8-14-15(11)2/h8-10,12H,3-7H2,1-2H3
InChIKeyDBNVJHXQVIMMHL-UHFFFAOYSA-N
XLogP1.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine (CID 104604592) is 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine is CCCNC1CCOCC1Sc1ncnn1C.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine?
The InChIKey is DBNVJHXQVIMMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-5-12-9-4-6-16-7-10(9)17-11-13-8-14-15(11)2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine?
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine has a molecular weight of 256.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propyloxan-4-amine is sourced from PubChem (CID 104604592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).