2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

C9H15N5O2S — CID 43213316

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(N)n2)CCO1
InChIInChI=1S/C9H15N5O2S/c1-6-4-14(2-3-16-6)7(15)5-17-9-11-8(10)12-13-9/h6H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeySMBXDTXYBQOTGF-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.27
Rot. Bonds3

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 43213316) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
PubChem CID43213316
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(N)n2)CCO1
InChIInChI=1S/C9H15N5O2S/c1-6-4-14(2-3-16-6)7(15)5-17-9-11-8(10)12-13-9/h6H,2-5H2,1H3,(H3,10,11,12,13)
InChIKeySMBXDTXYBQOTGF-UHFFFAOYSA-N
XLogP-0.27
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (CID 43213316) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2n[nH]c(N)n2)CCO1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is SMBXDTXYBQOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-6-4-14(2-3-16-6)7(15)5-17-9-11-8(10)12-13-9/h6H,2-5H2,1H3,(H3,10,11,12,13).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 257.32 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 43213316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).