4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine

C23H12F12N6S — CID 66573099

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H12F12N6S/c24-20(25,26)13-1-11(2-14(5-13)21(27,28)29)17(7-41-10-36-9-37-41)39-40-19-38-18(8-42-19)12-3-15(22(30,31)32)6-16(4-12)23(33,34)35/h1-6,8-10H,7H2,(H,38,40)/b39-17-
InChIKeyYLXVAIWRGSZWFG-OAZBTLTBSA-N
MW632.43 g/mol
LogP7.99
Rot. Bonds6

About 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (PubChem CID 66573099) has the molecular formula C23H12F12N6S and a molecular weight of 632.43 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
PubChem CID66573099
Molecular FormulaC23H12F12N6S
Molecular Weight632.43 g/mol
Exact Mass632.07
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H12F12N6S/c24-20(25,26)13-1-11(2-14(5-13)21(27,28)29)17(7-41-10-36-9-37-41)39-40-19-38-18(8-42-19)12-3-15(22(30,31)32)6-16(4-12)23(33,34)35/h1-6,8-10H,7H2,(H,38,40)/b39-17-
InChIKeyYLXVAIWRGSZWFG-OAZBTLTBSA-N
XLogP7.99
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.43
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (CID 66573099) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is FC(F)(F)c1cc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is YLXVAIWRGSZWFG-OAZBTLTBSA-N. The full InChI is InChI=1S/C23H12F12N6S/c24-20(25,26)13-1-11(2-14(5-13)21(27,28)29)17(7-41-10-36-9-37-41)39-40-19-38-18(8-42-19)12-3-15(22(30,31)32)6-16(4-12)23(33,34)35/h1-6,8-10H,7H2,(H,38,40)/b39-17-.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 632.43 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 66573099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).