2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

C19H18N4S3 — CID 7857274

IUPAC2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCC(C)c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIInChI=1S/C19H18N4S3/c1-12(2)13-5-7-14(8-6-13)18-20-15(10-25-18)11-26-19-21-17(22-23-19)16-4-3-9-24-16/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyUEIDRKYYWTVBGF-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.07
Rot. Bonds6

About 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 7857274) has the molecular formula C19H18N4S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID7857274
Molecular FormulaC19H18N4S3
Molecular Weight398.58 g/mol
Exact Mass398.07
IUPAC Name2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCC(C)c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIInChI=1S/C19H18N4S3/c1-12(2)13-5-7-14(8-6-13)18-20-15(10-25-18)11-26-19-21-17(22-23-19)16-4-3-9-24-16/h3-10,12H,11H2,1-2H3,(H,21,22,23)
InChIKeyUEIDRKYYWTVBGF-UHFFFAOYSA-N
XLogP6.07
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 56808787
2-(4-methylphenyl)-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 7818447
2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43020956
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474
N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 9220646
N-(4-propan-2-ylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4681827
3-[(3-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857275
3-[(2-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857218
2-methylsulfanyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 135676990
3-pentylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 75415148
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 7857274) is 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is CC(C)c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is UEIDRKYYWTVBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4S3/c1-12(2)13-5-7-14(8-6-13)18-20-15(10-25-18)11-26-19-21-17(22-23-19)16-4-3-9-24-16/h3-10,12H,11H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 398.58 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 7857274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).