ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole

C20H43N9S — CID 161084117

IUPACethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole
SMILESCC.CC.CC.CC(C)c1ncn[nH]1.CC(C)c1nn[nH]n1.CC(C)c1nncs1
InChIInChI=1S/C5H9N3.C5H8N2S.C4H8N4.3C2H6/c1-4(2)5-6-3-7-8-5;1-4(2)5-7-6-3-8-5;1-3(2)4-5-7-8-6-4;3*1-2/h3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3;3H,1-2H3,(H,5,6,7,8);3*1-2H3
InChIKeyUGGZKQMQDBRKSH-UHFFFAOYSA-N
MW441.69 g/mol
LogP5.99
Rot. Bonds3

About ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole

ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole (PubChem CID 161084117) has the molecular formula C20H43N9S and a molecular weight of 441.69 g/mol. Its IUPAC name is ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole
PubChem CID161084117
Molecular FormulaC20H43N9S
Molecular Weight441.69 g/mol
Exact Mass441.34
IUPAC Nameethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole
SMILESCC.CC.CC.CC(C)c1ncn[nH]1.CC(C)c1nn[nH]n1.CC(C)c1nncs1
InChIInChI=1S/C5H9N3.C5H8N2S.C4H8N4.3C2H6/c1-4(2)5-6-3-7-8-5;1-4(2)5-7-6-3-8-5;1-3(2)4-5-7-8-6-4;3*1-2/h3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3;3H,1-2H3,(H,5,6,7,8);3*1-2H3
InChIKeyUGGZKQMQDBRKSH-UHFFFAOYSA-N
XLogP5.99
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.69
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-5-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 164632630
tris(2-methylpropane);1-(2-methylpropyl)-1,2,4-triazole;bis(5-(2-methylpropyl)-1H-1,2,4-triazole)
CID 161974216
CID 165097993
CID 165097993
2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 128901900

Frequently Asked Questions

What is the IUPAC name of ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole (CID 161084117) is ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole is CC.CC.CC.CC(C)c1ncn[nH]1.CC(C)c1nn[nH]n1.CC(C)c1nncs1.
What is the InChIKey of ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is UGGZKQMQDBRKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3.C5H8N2S.C4H8N4.3C2H6/c1-4(2)5-6-3-7-8-5;1-4(2)5-7-6-3-8-5;1-3(2)4-5-7-8-6-4;3*1-2/h3-4H,1-2H3,(H,6,7,8);3-4H,1-2H3;3H,1-2H3,(H,5,6,7,8);3*1-2H3.
What are the key properties of ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole?
ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 441.69 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 161084117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).