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

C21H13F7N6S — CID 66572760

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESFc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C21H13F7N6S/c22-16-3-1-12(2-4-16)17(8-34-11-29-10-30-34)32-33-19-31-18(9-35-19)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h1-7,9-11H,8H2,(H,31,33)/b32-17-
InChIKeyKOSYYFWYVADFII-KYHGBAKBSA-N
MW514.43 g/mol
LogP6.09
Rot. Bonds6

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

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (PubChem CID 66572760) has the molecular formula C21H13F7N6S and a molecular weight of 514.43 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
PubChem CID66572760
Molecular FormulaC21H13F7N6S
Molecular Weight514.43 g/mol
Exact Mass514.08
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
SMILESFc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1
InChIInChI=1S/C21H13F7N6S/c22-16-3-1-12(2-4-16)17(8-34-11-29-10-30-34)32-33-19-31-18(9-35-19)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h1-7,9-11H,8H2,(H,31,33)/b32-17-
InChIKeyKOSYYFWYVADFII-KYHGBAKBSA-N
XLogP6.09
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 56.09
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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Related Compounds

(E)-2-(2-(3, 4-difluorobenzylidene)hydrazinyl)-4-(4-(trifluoromethyl)phenyl)thiazole
CID 155542324
4-(4-fluorophenyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580305
4-(p-tolyl)-N-[(E)-[4-(1,2,4-triazol-1-yl)phenyl]methyleneamino]thiazol-2-amine
CID 86580309
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 155510704
4-(3,4-difluorophenyl)-N-[(E)-(3,4-difluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 155523728
4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 11177865
N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-nitrophenyl)thiazol-2-amine
CID 66572759
N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)thiazol-2-amine
CID 66572885
4-(4-fluorophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 66572646
4-(4-chlorophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 66572647
4-(4-bromophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 66572758
N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)thiazol-2-amine
CID 66572761

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (CID 66572760) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is Fc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
The InChIKey is KOSYYFWYVADFII-KYHGBAKBSA-N. The full InChI is InChI=1S/C21H13F7N6S/c22-16-3-1-12(2-4-16)17(8-34-11-29-10-30-34)32-33-19-31-18(9-35-19)13-5-14(20(23,24)25)7-15(6-13)21(26,27)28/h1-7,9-11H,8H2,(H,31,33)/b32-17-.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 514.43 g/mol, XLogP of 6.09, 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-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 66572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).