5-hexan-3-yl-1H-1,2,4-triazole

C8H15N3 — CID 91053928

IUPAC5-hexan-3-yl-1H-1,2,4-triazole
SMILESCCCC(CC)c1ncn[nH]1
InChIInChI=1S/C8H15N3/c1-3-5-7(4-2)8-9-6-10-11-8/h6-7H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyIAWCUFOMVWOVBT-UHFFFAOYSA-N
MW153.23 g/mol
LogP2.10
Rot. Bonds4

About 5-hexan-3-yl-1H-1,2,4-triazole

5-hexan-3-yl-1H-1,2,4-triazole (PubChem CID 91053928) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 5-hexan-3-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-hexan-3-yl-1H-1,2,4-triazole
PubChem CID91053928
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name5-hexan-3-yl-1H-1,2,4-triazole
SMILESCCCC(CC)c1ncn[nH]1
InChIInChI=1S/C8H15N3/c1-3-5-7(4-2)8-9-6-10-11-8/h6-7H,3-5H2,1-2H3,(H,9,10,11)
InChIKeyIAWCUFOMVWOVBT-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hexan-3-yl-1H-1,2,4-triazole?
The IUPAC name of 5-hexan-3-yl-1H-1,2,4-triazole (CID 91053928) is 5-hexan-3-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-hexan-3-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-hexan-3-yl-1H-1,2,4-triazole is CCCC(CC)c1ncn[nH]1.
What is the InChIKey of 5-hexan-3-yl-1H-1,2,4-triazole?
The InChIKey is IAWCUFOMVWOVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-3-5-7(4-2)8-9-6-10-11-8/h6-7H,3-5H2,1-2H3,(H,9,10,11).
What are the key properties of 5-hexan-3-yl-1H-1,2,4-triazole?
5-hexan-3-yl-1H-1,2,4-triazole has a molecular weight of 153.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexan-3-yl-1H-1,2,4-triazole is sourced from PubChem (CID 91053928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).