4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile

C14H12F3N3S — CID 62066863

IUPAC4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile
SMILESCCc1nc(N)sc1Cc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H12F3N3S/c1-2-11-12(21-13(19)20-11)6-9-4-3-8(7-18)5-10(9)14(15,16)17/h3-5H,2,6H2,1H3,(H2,19,20)
InChIKeyQGMOFKMTMNPVLK-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.77
Rot. Bonds3

About 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile

4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 62066863) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile
PubChem CID62066863
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile
SMILESCCc1nc(N)sc1Cc1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C14H12F3N3S/c1-2-11-12(21-13(19)20-11)6-9-4-3-8(7-18)5-10(9)14(15,16)17/h3-5H,2,6H2,1H3,(H2,19,20)
InChIKeyQGMOFKMTMNPVLK-UHFFFAOYSA-N
XLogP3.77
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile (CID 62066863) is 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile is CCc1nc(N)sc1Cc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is QGMOFKMTMNPVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-2-11-12(21-13(19)20-11)6-9-4-3-8(7-18)5-10(9)14(15,16)17/h3-5H,2,6H2,1H3,(H2,19,20).
What are the key properties of 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile?
4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 311.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-ethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62066863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).