3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

C15H23N5O4S — CID 9376030

IUPAC3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)N1CCN(C(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H23N5O4S/c1-11(21)18-4-6-19(7-5-18)13(22)10-25-15-17-16-14(23)20(15)9-12-3-2-8-24-12/h12H,2-10H2,1H3,(H,16,23)/t12-/m0/s1
InChIKeyYHGWTVBDBXZZQX-LBPRGKRZSA-N
MW369.45 g/mol
LogP-0.47
Rot. Bonds5

About 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 9376030) has the molecular formula C15H23N5O4S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID9376030
Molecular FormulaC15H23N5O4S
Molecular Weight369.45 g/mol
Exact Mass369.15
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCC(=O)N1CCN(C(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)CC1
InChIInChI=1S/C15H23N5O4S/c1-11(21)18-4-6-19(7-5-18)13(22)10-25-15-17-16-14(23)20(15)9-12-3-2-8-24-12/h12H,2-10H2,1H3,(H,16,23)/t12-/m0/s1
InChIKeyYHGWTVBDBXZZQX-LBPRGKRZSA-N
XLogP-0.47
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 9376030) is 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is CC(=O)N1CCN(C(=O)CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)CC1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is YHGWTVBDBXZZQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N5O4S/c1-11(21)18-4-6-19(7-5-18)13(22)10-25-15-17-16-14(23)20(15)9-12-3-2-8-24-12/h12H,2-10H2,1H3,(H,16,23)/t12-/m0/s1.
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one?
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 369.45 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 9376030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).