2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C24H24ClN5S2 — CID 46458738

IUPAC2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESClc1ccc(Cc2nc(CSc3nnc(CN4CCCC4)n3-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H24ClN5S2/c25-19-10-8-18(9-11-19)14-23-26-20(16-31-23)17-32-24-28-27-22(15-29-12-4-5-13-29)30(24)21-6-2-1-3-7-21/h1-3,6-11,16H,4-5,12-15,17H2
InChIKeyKQZXCPUQLSMBTM-UHFFFAOYSA-N
MW482.08 g/mol
LogP5.86
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 46458738) has the molecular formula C24H24ClN5S2 and a molecular weight of 482.08 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID46458738
Molecular FormulaC24H24ClN5S2
Molecular Weight482.08 g/mol
Exact Mass481.12
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESClc1ccc(Cc2nc(CSc3nnc(CN4CCCC4)n3-c3ccccc3)cs2)cc1
InChIInChI=1S/C24H24ClN5S2/c25-19-10-8-18(9-11-19)14-23-26-20(16-31-23)17-32-24-28-27-22(15-29-12-4-5-13-29)30(24)21-6-2-1-3-7-21/h1-3,6-11,16H,4-5,12-15,17H2
InChIKeyKQZXCPUQLSMBTM-UHFFFAOYSA-N
XLogP5.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.08
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
2-[(4-chlorophenyl)methyl]-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 39536637
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524448
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16515730
3-chloro-4-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 55366085
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46458739
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
2-benzyl-4-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 38867314
9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561970
N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55996092

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 46458738) is 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Clc1ccc(Cc2nc(CSc3nnc(CN4CCCC4)n3-c3ccccc3)cs2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is KQZXCPUQLSMBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5S2/c25-19-10-8-18(9-11-19)14-23-26-20(16-31-23)17-32-24-28-27-22(15-29-12-4-5-13-29)30(24)21-6-2-1-3-7-21/h1-3,6-11,16H,4-5,12-15,17H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 482.08 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46458738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).