3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile

C9H9F3N4S — CID 114449526

IUPAC3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESN#CCCN(c1nnc(C(F)(F)F)s1)C1CC1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)7-14-15-8(17-7)16(5-1-4-13)6-2-3-6/h6H,1-3,5H2
InChIKeyJPVCNTDMQLFHCK-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.44
Rot. Bonds4

About 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile

3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (PubChem CID 114449526) has the molecular formula C9H9F3N4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
PubChem CID114449526
Molecular FormulaC9H9F3N4S
Molecular Weight262.26 g/mol
Exact Mass262.05
IUPAC Name3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile
SMILESN#CCCN(c1nnc(C(F)(F)F)s1)C1CC1
InChIInChI=1S/C9H9F3N4S/c10-9(11,12)7-14-15-8(17-7)16(5-1-4-13)6-2-3-6/h6H,1-3,5H2
InChIKeyJPVCNTDMQLFHCK-UHFFFAOYSA-N
XLogP2.44
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile (CID 114449526) is 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is N#CCCN(c1nnc(C(F)(F)F)s1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
The InChIKey is JPVCNTDMQLFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S/c10-9(11,12)7-14-15-8(17-7)16(5-1-4-13)6-2-3-6/h6H,1-3,5H2.
What are the key properties of 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile?
3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile has a molecular weight of 262.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanenitrile is sourced from PubChem (CID 114449526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).