N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide

C20H25N5O2S — CID 86902838

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C(C)(C)C)cs2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H25N5O2S/c1-12(2)27-15-9-7-14(8-10-15)25-13(3)17(23-24-25)18(26)22-19-21-16(11-28-19)20(4,5)6/h7-12H,1-6H3,(H,21,22,26)
InChIKeyINTCXIJGMGGISL-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.37
Rot. Bonds5

About N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide (PubChem CID 86902838) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
PubChem CID86902838
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc(C(C)(C)C)cs2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H25N5O2S/c1-12(2)27-15-9-7-14(8-10-15)25-13(3)17(23-24-25)18(26)22-19-21-16(11-28-19)20(4,5)6/h7-12H,1-6H3,(H,21,22,26)
InChIKeyINTCXIJGMGGISL-UHFFFAOYSA-N
XLogP4.37
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119421043
N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902884
N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902978
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
N-(2-amino-2-methylpropyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 119626658
5-methyl-N-(piperidin-3-ylmethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119461578
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112822142
1-[4-(difluoromethoxy)phenyl]-N-(3-hydroxyphenyl)-5-methyltriazole-4-carboxamide
CID 91885855

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide (CID 86902838) is N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2nc(C(C)(C)C)cs2)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The InChIKey is INTCXIJGMGGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-12(2)27-15-9-7-14(8-10-15)25-13(3)17(23-24-25)18(26)22-19-21-16(11-28-19)20(4,5)6/h7-12H,1-6H3,(H,21,22,26).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 86902838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).