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

C25H25Cl2N5OS2 — CID 3999384

IUPAC2-[[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
SMILESCc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NC(C)C(C)C)cs2)nnc1-c1ccccc1Cl
InChIInChI=1S/C25H25Cl2N5OS2/c1-14(2)16(4)28-24(33)20-12-34-22(29-20)13-35-25-31-30-23(18-7-5-6-8-19(18)27)32(25)21-11-17(26)10-9-15(21)3/h5-12,14,16H,13H2,1-4H3,(H,28,33)
InChIKeyPDKDGPGZVVVJSQ-UHFFFAOYSA-N
MW546.55 g/mol
LogP7.07
Rot. Bonds8

About 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

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 (PubChem CID 3999384) has the molecular formula C25H25Cl2N5OS2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID3999384
Molecular FormulaC25H25Cl2N5OS2
Molecular Weight546.55 g/mol
Exact Mass545.09
IUPAC Name2-[[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
SMILESCc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NC(C)C(C)C)cs2)nnc1-c1ccccc1Cl
InChIInChI=1S/C25H25Cl2N5OS2/c1-14(2)16(4)28-24(33)20-12-34-22(29-20)13-35-25-31-30-23(18-7-5-6-8-19(18)27)32(25)21-11-17(26)10-9-15(21)3/h5-12,14,16H,13H2,1-4H3,(H,28,33)
InChIKeyPDKDGPGZVVVJSQ-UHFFFAOYSA-N
XLogP7.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3909275
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3938230
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 5243261
2-[[4,5-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-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 5211148
2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)-1,3-thiazole-4-carboxamide
CID 3428714
2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 3521861
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
2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42771902
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)NC(C)C(C)C)cs2)nnc1-c1ccccc1Cl.
What is the InChIKey of 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?
The InChIKey is PDKDGPGZVVVJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5OS2/c1-14(2)16(4)28-24(33)20-12-34-22(29-20)13-35-25-31-30-23(18-7-5-6-8-19(18)27)32(25)21-11-17(26)10-9-15(21)3/h5-12,14,16H,13H2,1-4H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 546.55 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3999384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).