4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one

C13H16F3N7OS — CID 131918936

IUPAC4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCn1cncn1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H16F3N7OS/c14-13(15,16)11-19-20-12(25-11)22-6-4-21(5-7-22)10(24)2-1-3-23-9-17-8-18-23/h8-9H,1-7H2
InChIKeyDBULWXWPIYQTKW-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.28
Rot. Bonds5

About 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one

4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one (PubChem CID 131918936) has the molecular formula C13H16F3N7OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one
PubChem CID131918936
Molecular FormulaC13H16F3N7OS
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCn1cncn1)N1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C13H16F3N7OS/c14-13(15,16)11-19-20-12(25-11)22-6-4-21(5-7-22)10(24)2-1-3-23-9-17-8-18-23/h8-9H,1-7H2
InChIKeyDBULWXWPIYQTKW-UHFFFAOYSA-N
XLogP1.28
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-oxo-5-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pentanoate
CID 91651214
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
CID 58576548
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanone
CID 126758394
3-(2-ethylimidazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 131895874
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70730518
1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 47048144
1-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 46953627
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 88872855
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one (CID 131918936) is 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one is O=C(CCCn1cncn1)N1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one?
The InChIKey is DBULWXWPIYQTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7OS/c14-13(15,16)11-19-20-12(25-11)22-6-4-21(5-7-22)10(24)2-1-3-23-9-17-8-18-23/h8-9H,1-7H2.
What are the key properties of 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one?
4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one has a molecular weight of 375.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 131918936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).