2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole

C16H27N5S — CID 135137111

IUPAC2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole
SMILESCC(C)c1n[nH]c(C(C)CCC(C)c2nnc(C(C)C)s2)n1
InChIInChI=1S/C16H27N5S/c1-9(2)13-17-14(19-18-13)11(5)7-8-12(6)16-21-20-15(22-16)10(3)4/h9-12H,7-8H2,1-6H3,(H,17,18,19)
InChIKeyOISZGJOSESFFKJ-UHFFFAOYSA-N
MW321.49 g/mol
LogP4.59
Rot. Bonds7

About 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole

2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole (PubChem CID 135137111) has the molecular formula C16H27N5S and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole
PubChem CID135137111
Molecular FormulaC16H27N5S
Molecular Weight321.49 g/mol
Exact Mass321.20
IUPAC Name2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole
SMILESCC(C)c1n[nH]c(C(C)CCC(C)c2nnc(C(C)C)s2)n1
InChIInChI=1S/C16H27N5S/c1-9(2)13-17-14(19-18-13)11(5)7-8-12(6)16-21-20-15(22-16)10(3)4/h9-12H,7-8H2,1-6H3,(H,17,18,19)
InChIKeyOISZGJOSESFFKJ-UHFFFAOYSA-N
XLogP4.59
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole (CID 135137111) is 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole is CC(C)c1n[nH]c(C(C)CCC(C)c2nnc(C(C)C)s2)n1.
What is the InChIKey of 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole?
The InChIKey is OISZGJOSESFFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5S/c1-9(2)13-17-14(19-18-13)11(5)7-8-12(6)16-21-20-15(22-16)10(3)4/h9-12H,7-8H2,1-6H3,(H,17,18,19).
What are the key properties of 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole?
2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole has a molecular weight of 321.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)hexan-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 135137111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).