4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C28H22BrFN6S — CID 139083923

IUPAC4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCc1ccc(-n2nnc(C3=NN(c4nc(-c5ccc(Br)cc5)cs4)[C@@H](c4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C28H22BrFN6S/c1-17-3-13-23(14-4-17)35-18(2)27(32-34-35)24-15-26(20-7-11-22(30)12-8-20)36(33-24)28-31-25(16-37-28)19-5-9-21(29)10-6-19/h3-14,16,26H,15H2,1-2H3/t26-/m1/s1
InChIKeyJOFNDSYHQSIKEX-AREMUKBSSA-N
MW573.50 g/mol
LogP7.26
Rot. Bonds5

About 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole

4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 139083923) has the molecular formula C28H22BrFN6S and a molecular weight of 573.50 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID139083923
Molecular FormulaC28H22BrFN6S
Molecular Weight573.50 g/mol
Exact Mass572.08
IUPAC Name4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESCc1ccc(-n2nnc(C3=NN(c4nc(-c5ccc(Br)cc5)cs4)[C@@H](c4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C28H22BrFN6S/c1-17-3-13-23(14-4-17)35-18(2)27(32-34-35)24-15-26(20-7-11-22(30)12-8-20)36(33-24)28-31-25(16-37-28)19-5-9-21(29)10-6-19/h3-14,16,26H,15H2,1-2H3/t26-/m1/s1
InChIKeyJOFNDSYHQSIKEX-AREMUKBSSA-N
XLogP7.26
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
CID 70685683
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-fluorophenyl)ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
CID 70692010
2-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 46936084
2-[3-(4-Fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 60144579
4-(4-Chlorophenyl)-2-[3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 60144580
4-(4-Bromophenyl)-2-[3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 60144581
N-[(E)-[2-(benzotriazol-1-yl)-1-[3,5-bis(trifluoromethyl)phenyl]ethylidene]amino]-4-(4-bromophenyl)-1,3-thiazol-2-amine
CID 70692036
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 70694067
N-[(E)-[2-(benzotriazol-1-yl)-1-(4-bromophenyl)ethylidene]amino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 70696186
4-(4-Bromophenyl)-2-[3-(4-fluorophenyl)-5-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 118732484
4-(4-Bromophenyl)-2-[3-(2,6-difluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 76316720
2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)thiazole
CID 139052862

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 139083923) is 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole is Cc1ccc(-n2nnc(C3=NN(c4nc(-c5ccc(Br)cc5)cs4)[C@@H](c4ccc(F)cc4)C3)c2C)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is JOFNDSYHQSIKEX-AREMUKBSSA-N. The full InChI is InChI=1S/C28H22BrFN6S/c1-17-3-13-23(14-4-17)35-18(2)27(32-34-35)24-15-26(20-7-11-22(30)12-8-20)36(33-24)28-31-25(16-37-28)19-5-9-21(29)10-6-19/h3-14,16,26H,15H2,1-2H3/t26-/m1/s1.
What are the key properties of 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 573.50 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(3R)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 139083923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).