2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine

C13H20N4OS — CID 64533866

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
SMILESC1COC(CSc2nnc(C3CC3)n2C2CC2)CN1
InChIInChI=1S/C13H20N4OS/c1-2-9(1)12-15-16-13(17(12)10-3-4-10)19-8-11-7-14-5-6-18-11/h9-11,14H,1-8H2
InChIKeyIVGMMYSKFWBXRW-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.57
Rot. Bonds5

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine (PubChem CID 64533866) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
PubChem CID64533866
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine
SMILESC1COC(CSc2nnc(C3CC3)n2C2CC2)CN1
InChIInChI=1S/C13H20N4OS/c1-2-9(1)12-15-16-13(17(12)10-3-4-10)19-8-11-7-14-5-6-18-11/h9-11,14H,1-8H2
InChIKeyIVGMMYSKFWBXRW-UHFFFAOYSA-N
XLogP1.57
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine (CID 64533866) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine is C1COC(CSc2nnc(C3CC3)n2C2CC2)CN1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
The InChIKey is IVGMMYSKFWBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-2-9(1)12-15-16-13(17(12)10-3-4-10)19-8-11-7-14-5-6-18-11/h9-11,14H,1-8H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine has a molecular weight of 280.40 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]morpholine is sourced from PubChem (CID 64533866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).