1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole

C14H17N3S2 — CID 155966233

IUPAC1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole
SMILESCc1nc(-c2cc3sccc3s2)n(CC(C)(C)C)n1
InChIInChI=1S/C14H17N3S2/c1-9-15-13(17(16-9)8-14(2,3)4)12-7-11-10(19-12)5-6-18-11/h5-7H,8H2,1-4H3
InChIKeySDWAZPXCNUESPO-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.58
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole

1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole (PubChem CID 155966233) has the molecular formula C14H17N3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole
PubChem CID155966233
Molecular FormulaC14H17N3S2
Molecular Weight291.44 g/mol
Exact Mass291.09
IUPAC Name1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole
SMILESCc1nc(-c2cc3sccc3s2)n(CC(C)(C)C)n1
InChIInChI=1S/C14H17N3S2/c1-9-15-13(17(16-9)8-14(2,3)4)12-7-11-10(19-12)5-6-18-11/h5-7H,8H2,1-4H3
InChIKeySDWAZPXCNUESPO-UHFFFAOYSA-N
XLogP4.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole (CID 155966233) is 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole is Cc1nc(-c2cc3sccc3s2)n(CC(C)(C)C)n1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
The InChIKey is SDWAZPXCNUESPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S2/c1-9-15-13(17(16-9)8-14(2,3)4)12-7-11-10(19-12)5-6-18-11/h5-7H,8H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole?
1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole has a molecular weight of 291.44 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole is sourced from PubChem (CID 155966233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).