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

C20H20N4S3 — CID 19725754

IUPAC2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C20H20N4S3/c1-3-10-24-18(17-5-4-11-25-17)22-23-20(24)27-13-16-12-26-19(21-16)15-8-6-14(2)7-9-15/h4-9,11-12H,3,10,13H2,1-2H3
InChIKeyRJYARWUGLPWVMD-UHFFFAOYSA-N
MW412.61 g/mol
LogP6.14
Rot. Bonds7

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

2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 19725754) has the molecular formula C20H20N4S3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID19725754
Molecular FormulaC20H20N4S3
Molecular Weight412.61 g/mol
Exact Mass412.09
IUPAC Name2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C20H20N4S3/c1-3-10-24-18(17-5-4-11-25-17)22-23-20(24)27-13-16-12-26-19(21-16)15-8-6-14(2)7-9-15/h4-9,11-12H,3,10,13H2,1-2H3
InChIKeyRJYARWUGLPWVMD-UHFFFAOYSA-N
XLogP6.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 46516089
2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 30760056
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17401757
2-propyl-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 134001001
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19726756
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725630
4-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17283979
3-[3-(furan-2-yl)-5-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-yl]propanamide
CID 33224314
2-(4-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729933
2-(2-chlorophenyl)-4-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17266622

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 19725754) is 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is CCCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1cccs1.
What is the InChIKey of 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is RJYARWUGLPWVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S3/c1-3-10-24-18(17-5-4-11-25-17)22-23-20(24)27-13-16-12-26-19(21-16)15-8-6-14(2)7-9-15/h4-9,11-12H,3,10,13H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 412.61 g/mol, XLogP of 6.14, 7 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-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 19725754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).