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

C21H18ClN5OS — CID 17014971

IUPACN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)c2C)cc1
InChIInChI=1S/C21H18ClN5OS/c1-13-6-8-17(9-7-13)27-14(2)19(25-26-27)20(28)24-21-23-12-18(29-21)11-15-4-3-5-16(22)10-15/h3-10,12H,11H2,1-2H3,(H,23,24,28)
InChIKeyVXNPADVKOGNVHX-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.84
Rot. Bonds5

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

N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 17014971) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID17014971
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)c2C)cc1
InChIInChI=1S/C21H18ClN5OS/c1-13-6-8-17(9-7-13)27-14(2)19(25-26-27)20(28)24-21-23-12-18(29-21)11-15-4-3-5-16(22)10-15/h3-10,12H,11H2,1-2H3,(H,23,24,28)
InChIKeyVXNPADVKOGNVHX-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-(2-chloro-6-methylphenyl)-2-[(3,5-dimethylpyrazin-2-yl)amino]-1,3-thiazole-5-carboxamide
CID 21911333
N-benzyl-2-(4-benzyl-1H-1,2,3-triazol-1-yl)-4-methylthiazole-5-carboxamide
CID 24957857
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 4877248
3-amino-N-[5-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 24250011
N-[5-[2-amino-3-(4-chlorophenyl)imidazole-4-carbonyl]-4-(dimethylamino)-1,3-thiazol-2-yl]benzamide
CID 145991607
N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 2813316
2-(4-aminophenyl)-N-[[1-(4-chloro-2-pyridinyl)triazol-4-yl]methyl]-1,3-thiazole-5-carboxamide
CID 172448759
1-(4-ethylphenyl)-5-methyl-N-(1,3-thiazol-2-yl)-1H-1,2,3-triazole-4-carboxamide
CID 9151839
N-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134797632
1-(2-chlorophenyl)-5-methyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
CID 6463933
N-(5-benzyl-1,3-thiazol-2-yl)-4-(5-methyl-1H-1,2,3-triazol-1-yl)benzamide
CID 16648816
5-propyl-N-(thiazol-2-yl)-1-(p-tolyl)-1H-1,2,3-triazole-4-carboxamide
CID 17014872

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (CID 17014971) is N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)c2C)cc1.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is VXNPADVKOGNVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-6-8-17(9-7-13)27-14(2)19(25-26-27)20(28)24-21-23-12-18(29-21)11-15-4-3-5-16(22)10-15/h3-10,12H,11H2,1-2H3,(H,23,24,28).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-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-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 17014971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).