4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium

C13H19N6OS+ — CID 7435592

IUPAC4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium
SMILESCn1c(SCC[NH+]2CCOCC2)nnc1-c1cnccn1
InChIInChI=1S/C13H18N6OS/c1-18-12(11-10-14-2-3-15-11)16-17-13(18)21-9-6-19-4-7-20-8-5-19/h2-3,10H,4-9H2,1H3/p+1
InChIKeyYJAKODZFMXYFAE-UHFFFAOYSA-O
MW307.40 g/mol
LogP-0.72
Rot. Bonds5

About 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium

4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium (PubChem CID 7435592) has the molecular formula C13H19N6OS+ and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium
PubChem CID7435592
Molecular FormulaC13H19N6OS+
Molecular Weight307.40 g/mol
Exact Mass307.13
IUPAC Name4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium
SMILESCn1c(SCC[NH+]2CCOCC2)nnc1-c1cnccn1
InChIInChI=1S/C13H18N6OS/c1-18-12(11-10-14-2-3-15-11)16-17-13(18)21-9-6-19-4-7-20-8-5-19/h2-3,10H,4-9H2,1H3/p+1
InChIKeyYJAKODZFMXYFAE-UHFFFAOYSA-O
XLogP-0.72
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium?
The IUPAC name of 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium (CID 7435592) is 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium.
What is the SMILES notation for 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium?
The canonical SMILES for 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium is Cn1c(SCC[NH+]2CCOCC2)nnc1-c1cnccn1.
What is the InChIKey of 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium?
The InChIKey is YJAKODZFMXYFAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N6OS/c1-18-12(11-10-14-2-3-15-11)16-17-13(18)21-9-6-19-4-7-20-8-5-19/h2-3,10H,4-9H2,1H3/p+1.
What are the key properties of 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium?
4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium has a molecular weight of 307.40 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholin-4-ium is sourced from PubChem (CID 7435592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).