2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone

C21H29N5O2S — CID 39958898

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)nnc1-c1ccccc1
InChIInChI=1S/C21H29N5O2S/c1-2-26-20(17-7-4-3-5-8-17)22-23-21(26)29-16-19(27)25-12-10-24(11-13-25)15-18-9-6-14-28-18/h3-5,7-8,18H,2,6,9-16H2,1H3/t18-/m0/s1
InChIKeyQLMCGSALVRMDIB-SFHVURJKSA-N
MW415.56 g/mol
LogP2.38
Rot. Bonds7

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 39958898) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID39958898
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
SMILESCCn1c(SCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)nnc1-c1ccccc1
InChIInChI=1S/C21H29N5O2S/c1-2-26-20(17-7-4-3-5-8-17)22-23-21(26)29-16-19(27)25-12-10-24(11-13-25)15-18-9-6-14-28-18/h3-5,7-8,18H,2,6,9-16H2,1H3/t18-/m0/s1
InChIKeyQLMCGSALVRMDIB-SFHVURJKSA-N
XLogP2.38
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 55337895
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41083523
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 55548358
methyl 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3180942
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 17440666
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7857050
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5132162
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8883020
2-[[5-benzyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1154491

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone (CID 39958898) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone is CCn1c(SCC(=O)N2CCN(C[C@@H]3CCCO3)CC2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is QLMCGSALVRMDIB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-2-26-20(17-7-4-3-5-8-17)22-23-21(26)29-16-19(27)25-12-10-24(11-13-25)15-18-9-6-14-28-18/h3-5,7-8,18H,2,6,9-16H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 415.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 39958898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).