N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide

C26H21N5OS — CID 164576030

IUPACN-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1nnc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1C
InChIInChI=1S/C26H21N5OS/c1-17-11-9-10-16-21(17)31-18(2)22(29-30-31)25(32)28-26-27-23(19-12-5-3-6-13-19)24(33-26)20-14-7-4-8-15-20/h3-16H,1-2H3,(H,27,28,32)
InChIKeyMCDZSRNENQTDJH-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.93
Rot. Bonds5

About N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide

N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 164576030) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
PubChem CID164576030
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC NameN-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1nnc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1C
InChIInChI=1S/C26H21N5OS/c1-17-11-9-10-16-21(17)31-18(2)22(29-30-31)25(32)28-26-27-23(19-12-5-3-6-13-19)24(33-26)20-14-7-4-8-15-20/h3-16H,1-2H3,(H,27,28,32)
InChIKeyMCDZSRNENQTDJH-UHFFFAOYSA-N
XLogP5.93
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide (CID 164576030) is N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide is Cc1ccccc1-n1nnc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)c1C.
What is the InChIKey of N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is MCDZSRNENQTDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-17-11-9-10-16-21(17)31-18(2)22(29-30-31)25(32)28-26-27-23(19-12-5-3-6-13-19)24(33-26)20-14-7-4-8-15-20/h3-16H,1-2H3,(H,27,28,32).
What are the key properties of N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 164576030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).