4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine

C25H20F3N5S — CID 118590168

IUPAC4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1ccc(C2CSC(Nc3ccc(-c4ncn(-c5ccc(C(F)(F)F)cc5)n4)cc3)=N2)cc1
InChIInChI=1S/C25H20F3N5S/c1-16-2-4-17(5-3-16)22-14-34-24(31-22)30-20-10-6-18(7-11-20)23-29-15-33(32-23)21-12-8-19(9-13-21)25(26,27)28/h2-13,15,22H,14H2,1H3,(H,30,31)
InChIKeyAPJNWAHMQHQSEV-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.52
Rot. Bonds4

About 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine

4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 118590168) has the molecular formula C25H20F3N5S and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID118590168
Molecular FormulaC25H20F3N5S
Molecular Weight479.53 g/mol
Exact Mass479.14
IUPAC Name4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1ccc(C2CSC(Nc3ccc(-c4ncn(-c5ccc(C(F)(F)F)cc5)n4)cc3)=N2)cc1
InChIInChI=1S/C25H20F3N5S/c1-16-2-4-17(5-3-16)22-14-34-24(31-22)30-20-10-6-18(7-11-20)23-29-15-33(32-23)21-12-8-19(9-13-21)25(26,27)28/h2-13,15,22H,14H2,1H3,(H,30,31)
InChIKeyAPJNWAHMQHQSEV-UHFFFAOYSA-N
XLogP6.52
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 118590131
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
4-(4-methoxyphenyl)-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 118590151
3-methyl-5-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 155581353
1-[3-(4-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 123828072
2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 155581293
1-(2-hydroxy-1-phenylethyl)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118590129
2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
CID 157465478
3-(2-methoxyphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677318

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine (CID 118590168) is 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine is Cc1ccc(C2CSC(Nc3ccc(-c4ncn(-c5ccc(C(F)(F)F)cc5)n4)cc3)=N2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is APJNWAHMQHQSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5S/c1-16-2-4-17(5-3-16)22-14-34-24(31-22)30-20-10-6-18(7-11-20)23-29-15-33(32-23)21-12-8-19(9-13-21)25(26,27)28/h2-13,15,22H,14H2,1H3,(H,30,31).
What are the key properties of 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine?
4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 479.53 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 118590168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).