2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide

C24H23Cl2N5OS2 — CID 3947142

IUPAC2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C(C)NC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23Cl2N5OS2/c1-14(2)15(3)27-23(32)20-12-33-21(28-20)13-34-24-30-29-22(18-9-4-5-10-19(18)26)31(24)17-8-6-7-16(25)11-17/h4-12,14-15H,13H2,1-3H3,(H,27,32)
InChIKeyMSFSQCWRDGVGDD-UHFFFAOYSA-N
MW532.52 g/mol
LogP6.76
Rot. Bonds8

About 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide

2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3947142) has the molecular formula C24H23Cl2N5OS2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID3947142
Molecular FormulaC24H23Cl2N5OS2
Molecular Weight532.52 g/mol
Exact Mass531.07
IUPAC Name2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)C(C)NC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H23Cl2N5OS2/c1-14(2)15(3)27-23(32)20-12-33-21(28-20)13-34-24-30-29-22(18-9-4-5-10-19(18)26)31(24)17-8-6-7-16(25)11-17/h4-12,14-15H,13H2,1-3H3,(H,27,32)
InChIKeyMSFSQCWRDGVGDD-UHFFFAOYSA-N
XLogP6.76
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.52
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3999384
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 3521861
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 4537412
[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 42770158
N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5040117
ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 5139191
2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3996253
2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
CID 3972421
2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3428568
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 5243261
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 4212785
2-[[5-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4208863

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide (CID 3947142) is 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is CC(C)C(C)NC(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is MSFSQCWRDGVGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5OS2/c1-14(2)15(3)27-23(32)20-12-33-21(28-20)13-34-24-30-29-22(18-9-4-5-10-19(18)26)31(24)17-8-6-7-16(25)11-17/h4-12,14-15H,13H2,1-3H3,(H,27,32).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide?
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3947142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).