1-butan-2-yl-3,5-dimethyl-1,2,4-triazole

C8H15N3 — CID 58381615

IUPAC1-butan-2-yl-3,5-dimethyl-1,2,4-triazole
SMILESCCC(C)n1nc(C)nc1C
InChIInChI=1S/C8H15N3/c1-5-6(2)11-8(4)9-7(3)10-11/h6H,5H2,1-4H3
InChIKeyJSQCPSFDPGGLSC-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.87
Rot. Bonds2

About 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole

1-butan-2-yl-3,5-dimethyl-1,2,4-triazole (PubChem CID 58381615) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-butan-2-yl-3,5-dimethyl-1,2,4-triazole
PubChem CID58381615
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name1-butan-2-yl-3,5-dimethyl-1,2,4-triazole
SMILESCCC(C)n1nc(C)nc1C
InChIInChI=1S/C8H15N3/c1-5-6(2)11-8(4)9-7(3)10-11/h6H,5H2,1-4H3
InChIKeyJSQCPSFDPGGLSC-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole (CID 58381615) is 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole is CCC(C)n1nc(C)nc1C.
What is the InChIKey of 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole?
The InChIKey is JSQCPSFDPGGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-5-6(2)11-8(4)9-7(3)10-11/h6H,5H2,1-4H3.
What are the key properties of 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole?
1-butan-2-yl-3,5-dimethyl-1,2,4-triazole has a molecular weight of 153.23 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 58381615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).