3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine

C9H16N4S — CID 82909303

IUPAC3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine
SMILESCC(C)c1n[nH]c(C2CSCCN2)n1
InChIInChI=1S/C9H16N4S/c1-6(2)8-11-9(13-12-8)7-5-14-4-3-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyCPXONSVVUYRANJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.31
Rot. Bonds2

About 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine

3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine (PubChem CID 82909303) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine.

Molecular Properties

Compound Name3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine
PubChem CID82909303
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine
SMILESCC(C)c1n[nH]c(C2CSCCN2)n1
InChIInChI=1S/C9H16N4S/c1-6(2)8-11-9(13-12-8)7-5-14-4-3-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyCPXONSVVUYRANJ-UHFFFAOYSA-N
XLogP1.31
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine?
The IUPAC name of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine (CID 82909303) is 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine.
What is the SMILES notation for 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine?
The canonical SMILES for 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine is CC(C)c1n[nH]c(C2CSCCN2)n1.
What is the InChIKey of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine?
The InChIKey is CPXONSVVUYRANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-6(2)8-11-9(13-12-8)7-5-14-4-3-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine?
3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine has a molecular weight of 212.32 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)thiomorpholine is sourced from PubChem (CID 82909303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).