N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

C21H17ClFN5OS — CID 43837208

IUPACN-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(-c3ccc(F)cc3)c2C)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN5OS/c1-12-18(11-14-3-5-15(22)6-4-14)30-21(24-12)25-20(29)19-13(2)28(27-26-19)17-9-7-16(23)8-10-17/h3-10H,11H2,1-2H3,(H,24,25,29)
InChIKeyMUHXWSCLODXUFM-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.98
Rot. Bonds5

About N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 43837208) has the molecular formula C21H17ClFN5OS and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID43837208
Molecular FormulaC21H17ClFN5OS
Molecular Weight441.92 g/mol
Exact Mass441.08
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(-c3ccc(F)cc3)c2C)sc1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClFN5OS/c1-12-18(11-14-3-5-15(22)6-4-14)30-21(24-12)25-20(29)19-13(2)28(27-26-19)17-9-7-16(23)8-10-17/h3-10H,11H2,1-2H3,(H,24,25,29)
InChIKeyMUHXWSCLODXUFM-UHFFFAOYSA-N
XLogP4.98
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837307
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837274
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide
CID 43837337
N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43837319
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 166156582
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 60581837
1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 43837240
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
1-(4-fluorophenyl)-5-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 55597205

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 43837208) is N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1nc(NC(=O)c2nnn(-c3ccc(F)cc3)c2C)sc1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is MUHXWSCLODXUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5OS/c1-12-18(11-14-3-5-15(22)6-4-14)30-21(24-12)25-20(29)19-13(2)28(27-26-19)17-9-7-16(23)8-10-17/h3-10H,11H2,1-2H3,(H,24,25,29).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 43837208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).