2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone

C10H17N5OS — CID 118769757

IUPAC2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
SMILESCCSCC(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C10H17N5OS/c1-2-17-7-9(16)14-3-5-15(6-4-14)10-11-8-12-13-10/h8H,2-7H2,1H3,(H,11,12,13)
InChIKeyNWLMVEUCPSRIKY-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.21
Rot. Bonds4

About 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone

2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (PubChem CID 118769757) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
PubChem CID118769757
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
SMILESCCSCC(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C10H17N5OS/c1-2-17-7-9(16)14-3-5-15(6-4-14)10-11-8-12-13-10/h8H,2-7H2,1H3,(H,11,12,13)
InChIKeyNWLMVEUCPSRIKY-UHFFFAOYSA-N
XLogP0.21
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 141318848
3-(1-methylpyrrol-2-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118789724
3-(1-methylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118794592
2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 125157593
[(1S,2R)-2-butylcyclopropyl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
CID 119061428
1-[1-[2-oxo-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethyl]indol-3-yl]butan-1-one
CID 119067475
2-(6-methyl-1-benzofuran-3-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 119074902
2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid
CID 154905343
1-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxylic acid
CID 175941720
3-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 90648217
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 119062299
5-methyl-2-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 146044273

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone (CID 118769757) is 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone is CCSCC(=O)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
The InChIKey is NWLMVEUCPSRIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-2-17-7-9(16)14-3-5-15(6-4-14)10-11-8-12-13-10/h8H,2-7H2,1H3,(H,11,12,13).
What are the key properties of 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone?
2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone has a molecular weight of 255.35 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 118769757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).