1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H15N5O2S — CID 864419

IUPAC1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1cccnc1)N1CCOCC1
InChIInChI=1S/C13H15N5O2S/c19-12(17-4-6-20-7-5-17)9-21-13-16-15-10-18(13)11-2-1-3-14-8-11/h1-3,8,10H,4-7,9H2
InChIKeyPCIAUFUFECNJKC-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.61
Rot. Bonds4

About 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 864419) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID864419
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1cccnc1)N1CCOCC1
InChIInChI=1S/C13H15N5O2S/c19-12(17-4-6-20-7-5-17)9-21-13-16-15-10-18(13)11-2-1-3-14-8-11/h1-3,8,10H,4-7,9H2
InChIKeyPCIAUFUFECNJKC-UHFFFAOYSA-N
XLogP0.61
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 864419) is 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nncn1-c1cccnc1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PCIAUFUFECNJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c19-12(17-4-6-20-7-5-17)9-21-13-16-15-10-18(13)11-2-1-3-14-8-11/h1-3,8,10H,4-7,9H2.
What are the key properties of 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 305.36 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 864419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).