1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole

C17H22N6S — CID 100742921

IUPAC1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2ncnn2C(C)(C)C)c(C)c1
InChIInChI=1S/C17H22N6S/c1-12-6-7-14(13(2)8-12)22-11-19-21-16(22)24-9-15-18-10-20-23(15)17(3,4)5/h6-8,10-11H,9H2,1-5H3
InChIKeyGJMJEYDFAUIPOK-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.52
Rot. Bonds4

About 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole

1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole (PubChem CID 100742921) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole
PubChem CID100742921
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2SCc2ncnn2C(C)(C)C)c(C)c1
InChIInChI=1S/C17H22N6S/c1-12-6-7-14(13(2)8-12)22-11-19-21-16(22)24-9-15-18-10-20-23(15)17(3,4)5/h6-8,10-11H,9H2,1-5H3
InChIKeyGJMJEYDFAUIPOK-UHFFFAOYSA-N
XLogP3.52
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole (CID 100742921) is 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole is Cc1ccc(-n2cnnc2SCc2ncnn2C(C)(C)C)c(C)c1.
What is the InChIKey of 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole?
The InChIKey is GJMJEYDFAUIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-12-6-7-14(13(2)8-12)22-11-19-21-16(22)24-9-15-18-10-20-23(15)17(3,4)5/h6-8,10-11H,9H2,1-5H3.
What are the key properties of 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole?
1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole has a molecular weight of 342.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 100742921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).