4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C13H20N4O3S — CID 9346963

IUPAC4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESC[C@@H]1CN(C(=O)CSc2n[nH]c(=O)n2C2CC2)C[C@@H](C)O1
InChIInChI=1S/C13H20N4O3S/c1-8-5-16(6-9(2)20-8)11(18)7-21-13-15-14-12(19)17(13)10-3-4-10/h8-10H,3-7H2,1-2H3,(H,14,19)/t8-,9-/m1/s1
InChIKeySYXJWGBRPJZXGN-RKDXNWHRSA-N
MW312.40 g/mol
LogP0.63
Rot. Bonds4

About 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 9346963) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID9346963
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESC[C@@H]1CN(C(=O)CSc2n[nH]c(=O)n2C2CC2)C[C@@H](C)O1
InChIInChI=1S/C13H20N4O3S/c1-8-5-16(6-9(2)20-8)11(18)7-21-13-15-14-12(19)17(13)10-3-4-10/h8-10H,3-7H2,1-2H3,(H,14,19)/t8-,9-/m1/s1
InChIKeySYXJWGBRPJZXGN-RKDXNWHRSA-N
XLogP0.63
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 9346963) is 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is C[C@@H]1CN(C(=O)CSc2n[nH]c(=O)n2C2CC2)C[C@@H](C)O1.
What is the InChIKey of 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is SYXJWGBRPJZXGN-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8-5-16(6-9(2)20-8)11(18)7-21-13-15-14-12(19)17(13)10-3-4-10/h8-10H,3-7H2,1-2H3,(H,14,19)/t8-,9-/m1/s1.
What are the key properties of 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.40 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9346963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).