1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide

C22H18Cl3N5OS — CID 43837337

IUPAC1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1nnc(C(=O)Nc2nc(C)c(Cc3ccc(Cl)c(Cl)c3)s2)c1C
InChIInChI=1S/C22H18Cl3N5OS/c1-11-4-6-15(23)10-18(11)30-13(3)20(28-29-30)21(31)27-22-26-12(2)19(32-22)9-14-5-7-16(24)17(25)8-14/h4-8,10H,9H2,1-3H3,(H,26,27,31)
InChIKeyCDIZWKBZQSQYCY-UHFFFAOYSA-N
MW506.85 g/mol
LogP6.45
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide

1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide (PubChem CID 43837337) has the molecular formula C22H18Cl3N5OS and a molecular weight of 506.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide
PubChem CID43837337
Molecular FormulaC22H18Cl3N5OS
Molecular Weight506.85 g/mol
Exact Mass505.03
IUPAC Name1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide
SMILESCc1ccc(Cl)cc1-n1nnc(C(=O)Nc2nc(C)c(Cc3ccc(Cl)c(Cl)c3)s2)c1C
InChIInChI=1S/C22H18Cl3N5OS/c1-11-4-6-15(23)10-18(11)30-13(3)20(28-29-30)21(31)27-22-26-12(2)19(32-22)9-14-5-7-16(24)17(25)8-14/h4-8,10H,9H2,1-3H3,(H,26,27,31)
InChIKeyCDIZWKBZQSQYCY-UHFFFAOYSA-N
XLogP6.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide (CID 43837337) is 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide is Cc1ccc(Cl)cc1-n1nnc(C(=O)Nc2nc(C)c(Cc3ccc(Cl)c(Cl)c3)s2)c1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide?
The InChIKey is CDIZWKBZQSQYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5OS/c1-11-4-6-15(23)10-18(11)30-13(3)20(28-29-30)21(31)27-22-26-12(2)19(32-22)9-14-5-7-16(24)17(25)8-14/h4-8,10H,9H2,1-3H3,(H,26,27,31).
What are the key properties of 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide?
1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide has a molecular weight of 506.85 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-N-[5-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 43837337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).