2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile

C9H10F3N5S — CID 114449531

IUPAC2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)7-14-15-8(18-7)17-5-3-16(2-1-13)4-6-17/h2-6H2
InChIKeyYLQFJRMOUCCWAP-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.20
Rot. Bonds2

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

2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile (PubChem CID 114449531) has the molecular formula C9H10F3N5S and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile
PubChem CID114449531
Molecular FormulaC9H10F3N5S
Molecular Weight277.27 g/mol
Exact Mass277.06
IUPAC Name2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)7-14-15-8(18-7)17-5-3-16(2-1-13)4-6-17/h2-6H2
InChIKeyYLQFJRMOUCCWAP-UHFFFAOYSA-N
XLogP1.20
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile (CID 114449531) is 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile is N#CCN1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile?
The InChIKey is YLQFJRMOUCCWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c10-9(11,12)7-14-15-8(18-7)17-5-3-16(2-1-13)4-6-17/h2-6H2.
What are the key properties of 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile?
2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile has a molecular weight of 277.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 114449531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).