3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole

C22H27N3S2 — CID 7649343

IUPAC3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C22H27N3S2/c1-14-11-16(22(3,4)5)12-15(2)18(14)13-27-21-24-23-20(19-7-6-10-26-19)25(21)17-8-9-17/h6-7,10-12,17H,8-9,13H2,1-5H3
InChIKeyOMKJOQGPCKOGEQ-UHFFFAOYSA-N
MW397.61 g/mol
LogP6.55
Rot. Bonds5

About 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole

3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 7649343) has the molecular formula C22H27N3S2 and a molecular weight of 397.61 g/mol. Its IUPAC name is 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID7649343
Molecular FormulaC22H27N3S2
Molecular Weight397.61 g/mol
Exact Mass397.16
IUPAC Name3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C22H27N3S2/c1-14-11-16(22(3,4)5)12-15(2)18(14)13-27-21-24-23-20(19-7-6-10-26-19)25(21)17-8-9-17/h6-7,10-12,17H,8-9,13H2,1-5H3
InChIKeyOMKJOQGPCKOGEQ-UHFFFAOYSA-N
XLogP6.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
N-tert-butyl-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649065
4-cyclopropyl-3-thiophen-2-yl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7649306
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 9204050
(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile
CID 8878982
N-(5-tert-butyl-2-methoxyphenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 33479733
methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7648774
2-benzyl-4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38874373
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7649164
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 8878762
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7649092
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 9380825

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole (CID 7649343) is 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole is Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(-c2cccs2)n1C1CC1.
What is the InChIKey of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is OMKJOQGPCKOGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3S2/c1-14-11-16(22(3,4)5)12-15(2)18(14)13-27-21-24-23-20(19-7-6-10-26-19)25(21)17-8-9-17/h6-7,10-12,17H,8-9,13H2,1-5H3.
What are the key properties of 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 397.61 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 7649343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).