1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone

C13H17N5OS — CID 127417304

IUPAC1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C13H17N5OS/c19-13(10-18-3-2-14-15-18)17-6-4-16(5-7-17)9-12-1-8-20-11-12/h1-3,8,11H,4-7,9-10H2
InChIKeySIQDLTLYNMVHIN-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.68
Rot. Bonds4

About 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone

1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone (PubChem CID 127417304) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
PubChem CID127417304
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C13H17N5OS/c19-13(10-18-3-2-14-15-18)17-6-4-16(5-7-17)9-12-1-8-20-11-12/h1-3,8,11H,4-7,9-10H2
InChIKeySIQDLTLYNMVHIN-UHFFFAOYSA-N
XLogP0.68
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 110899410
2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]sulfanylacetic acid
CID 104569508
2-[(3S)-3-hydroxypiperidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 94382593
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
2-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86966576
2-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86952141
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 86894836
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 86892396

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone (CID 127417304) is 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone is O=C(Cn1ccnn1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone?
The InChIKey is SIQDLTLYNMVHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c19-13(10-18-3-2-14-15-18)17-6-4-16(5-7-17)9-12-1-8-20-11-12/h1-3,8,11H,4-7,9-10H2.
What are the key properties of 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone?
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone has a molecular weight of 291.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 127417304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).