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

C23H26N4S3 — CID 19722010

IUPAC4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCCc1c(-c2nnc(SCc3csc(-c4ccccc4C)n3)n2C(C)C)csc1C
InChIInChI=1S/C23H26N4S3/c1-6-18-16(5)28-13-20(18)21-25-26-23(27(21)14(2)3)30-12-17-11-29-22(24-17)19-10-8-7-9-15(19)4/h7-11,13-14H,6,12H2,1-5H3
InChIKeyNNFRXPXNLSSKFI-UHFFFAOYSA-N
MW454.69 g/mol
LogP7.18
Rot. Bonds7

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

4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (PubChem CID 19722010) has the molecular formula C23H26N4S3 and a molecular weight of 454.69 g/mol. Its IUPAC name is 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
PubChem CID19722010
Molecular FormulaC23H26N4S3
Molecular Weight454.69 g/mol
Exact Mass454.13
IUPAC Name4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
SMILESCCc1c(-c2nnc(SCc3csc(-c4ccccc4C)n3)n2C(C)C)csc1C
InChIInChI=1S/C23H26N4S3/c1-6-18-16(5)28-13-20(18)21-25-26-23(27(21)14(2)3)30-12-17-11-29-22(24-17)19-10-8-7-9-15(19)4/h7-11,13-14H,6,12H2,1-5H3
InChIKeyNNFRXPXNLSSKFI-UHFFFAOYSA-N
XLogP7.18
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole with MolForge

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazole
CID 17266635
3-(4-ethyl-5-methylthiophen-3-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19721463
4-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17283979
2-(2-methylphenyl)-4-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19729931
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17303003
4-[[4-methyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19635842
4-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19732329
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17299871
N-(4-ethoxyphenyl)-2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721987
4-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17264654
4-[[5-(1-benzothiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19723684
3-(4,5-dimethylthiophen-3-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 19721294

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The IUPAC name of 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole (CID 19722010) is 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is CCc1c(-c2nnc(SCc3csc(-c4ccccc4C)n3)n2C(C)C)csc1C.
What is the InChIKey of 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
The InChIKey is NNFRXPXNLSSKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S3/c1-6-18-16(5)28-13-20(18)21-25-26-23(27(21)14(2)3)30-12-17-11-29-22(24-17)19-10-8-7-9-15(19)4/h7-11,13-14H,6,12H2,1-5H3.
What are the key properties of 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole?
4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole has a molecular weight of 454.69 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 19722010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).