1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

C15H20N6S — CID 72887658

IUPAC1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCC(c1nc(Cc2cccs2)nn1C(C)(C)C)n1cncn1
InChIInChI=1S/C15H20N6S/c1-11(20-10-16-9-17-20)14-18-13(8-12-6-5-7-22-12)19-21(14)15(2,3)4/h5-7,9-11H,8H2,1-4H3
InChIKeyZTRXWYWODQJEPK-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.89
Rot. Bonds4

About 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (PubChem CID 72887658) has the molecular formula C15H20N6S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
PubChem CID72887658
Molecular FormulaC15H20N6S
Molecular Weight316.43 g/mol
Exact Mass316.15
IUPAC Name1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCC(c1nc(Cc2cccs2)nn1C(C)(C)C)n1cncn1
InChIInChI=1S/C15H20N6S/c1-11(20-10-16-9-17-20)14-18-13(8-12-6-5-7-22-12)19-21(14)15(2,3)4/h5-7,9-11H,8H2,1-4H3
InChIKeyZTRXWYWODQJEPK-UHFFFAOYSA-N
XLogP2.89
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-1-[3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]propan-2-ol
CID 131951926
3-(2-phenylethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 72879276
(1S)-1-[4-methyl-2-(thiophen-2-ylmethyl)pyrimidin-5-yl]ethanamine
CID 94587586
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
6-tert-butyl-2-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 62503226
3,3-dimethyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352397
2-methyl-1-thiophen-2-ylpropan-2-amine
CID 13096683
4-methyl-2-(thiophen-2-ylmethyl)pyrimidin-5-amine
CID 130483640
4-thiophen-2-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 42957346
1-phenyl-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 62502858
6-ethyl-2-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 62503227
2-[5-(propan-2-ylsulfanylmethyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
CID 72869901

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (CID 72887658) is 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is CC(c1nc(Cc2cccs2)nn1C(C)(C)C)n1cncn1.
What is the InChIKey of 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The InChIKey is ZTRXWYWODQJEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S/c1-11(20-10-16-9-17-20)14-18-13(8-12-6-5-7-22-12)19-21(14)15(2,3)4/h5-7,9-11H,8H2,1-4H3.
What are the key properties of 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole has a molecular weight of 316.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(thiophen-2-ylmethyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 72887658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).