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

C21H18ClN5OS — CID 43837274

IUPACN-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(-c3cccc(Cl)c3)c2C)sc1Cc1ccccc1
InChIInChI=1S/C21H18ClN5OS/c1-13-18(11-15-7-4-3-5-8-15)29-21(23-13)24-20(28)19-14(2)27(26-25-19)17-10-6-9-16(22)12-17/h3-10,12H,11H2,1-2H3,(H,23,24,28)
InChIKeySMCGTIPTXTUHKF-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.84
Rot. Bonds5

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

N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 43837274) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID43837274
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC NameN-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1nc(NC(=O)c2nnn(-c3cccc(Cl)c3)c2C)sc1Cc1ccccc1
InChIInChI=1S/C21H18ClN5OS/c1-13-18(11-15-7-4-3-5-8-15)29-21(23-13)24-20(28)19-14(2)27(26-25-19)17-10-6-9-16(22)12-17/h3-10,12H,11H2,1-2H3,(H,23,24,28)
InChIKeySMCGTIPTXTUHKF-UHFFFAOYSA-N
XLogP4.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 43837208
N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43837319
N-[5-[(4-bromo-3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-1-(4-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 43837307
1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 43837240
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-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]propanamide
CID 43836394
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)acetamide
CID 43836367
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119736981
1-(3-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 6484735
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2-phenylmethoxyacetamide
CID 177147543

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide (CID 43837274) is N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is Cc1nc(NC(=O)c2nnn(-c3cccc(Cl)c3)c2C)sc1Cc1ccccc1.
What is the InChIKey of N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is SMCGTIPTXTUHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-18(11-15-7-4-3-5-8-15)29-21(23-13)24-20(28)19-14(2)27(26-25-19)17-10-6-9-16(22)12-17/h3-10,12H,11H2,1-2H3,(H,23,24,28).
What are the key properties of N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide?
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 43837274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).