5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole

C28H22N6S — CID 155535571

IUPAC5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H22N6S/c1-20-27(35-28(29-20)22-13-7-3-8-14-22)26-24(18-34(31-26)23-15-9-4-10-16-23)25-19-33(32-30-25)17-21-11-5-2-6-12-21/h2-16,18-19H,17H2,1H3
InChIKeyATIGFWXBCDNJOV-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.28
Rot. Bonds6

About 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole

5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole (PubChem CID 155535571) has the molecular formula C28H22N6S and a molecular weight of 474.59 g/mol. Its IUPAC name is 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole
PubChem CID155535571
Molecular FormulaC28H22N6S
Molecular Weight474.59 g/mol
Exact Mass474.16
IUPAC Name5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole
SMILESCc1nc(-c2ccccc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H22N6S/c1-20-27(35-28(29-20)22-13-7-3-8-14-22)26-24(18-34(31-26)23-15-9-4-10-16-23)25-19-33(32-30-25)17-21-11-5-2-6-12-21/h2-16,18-19H,17H2,1H3
InChIKeyATIGFWXBCDNJOV-UHFFFAOYSA-N
XLogP6.28
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole?
The IUPAC name of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole (CID 155535571) is 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole is Cc1nc(-c2ccccc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole?
The InChIKey is ATIGFWXBCDNJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6S/c1-20-27(35-28(29-20)22-13-7-3-8-14-22)26-24(18-34(31-26)23-15-9-4-10-16-23)25-19-33(32-30-25)17-21-11-5-2-6-12-21/h2-16,18-19H,17H2,1H3.
What are the key properties of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole?
5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole has a molecular weight of 474.59 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-4-methyl-2-phenyl-1,3-thiazole is sourced from PubChem (CID 155535571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).