2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C23H26N4S3 — CID 19719894

IUPAC2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCCc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)n2C(C)C)cs1
InChIInChI=1S/C23H26N4S3/c1-5-6-20-11-18(12-28-20)21-25-26-23(27(21)15(2)3)30-14-19-13-29-22(24-19)17-9-7-16(4)8-10-17/h7-13,15H,5-6,14H2,1-4H3
InChIKeyJEGTUIWTFJFBLL-UHFFFAOYSA-N
MW454.69 g/mol
LogP7.26
Rot. Bonds8

About 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 19719894) has the molecular formula C23H26N4S3 and a molecular weight of 454.69 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID19719894
Molecular FormulaC23H26N4S3
Molecular Weight454.69 g/mol
Exact Mass454.13
IUPAC Name2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCCCc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)n2C(C)C)cs1
InChIInChI=1S/C23H26N4S3/c1-5-6-20-11-18(12-28-20)21-25-26-23(27(21)15(2)3)30-14-19-13-29-22(24-19)17-9-7-16(4)8-10-17/h7-13,15H,5-6,14H2,1-4H3
InChIKeyJEGTUIWTFJFBLL-UHFFFAOYSA-N
XLogP7.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-methylphenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719769
3-[(4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719772
3-(naphthalen-1-ylmethylsulfanyl)-4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazole
CID 19719780
4-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19725275
4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17060421
2-(1,3-benzodioxol-5-yl)-4-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725291
N-(4-methoxyphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719857
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719786
ethyl 2-[2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19719793
N-(2,6-diethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719850
N-(3,4-dimethylphenyl)-2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719889
2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 19725754

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 19719894) is 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is CCCc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)n2C(C)C)cs1.
What is the InChIKey of 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is JEGTUIWTFJFBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S3/c1-5-6-20-11-18(12-28-20)21-25-26-23(27(21)15(2)3)30-14-19-13-29-22(24-19)17-9-7-16(4)8-10-17/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 454.69 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19719894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).