5-butyl-3-cyclopropyl-1H-1,2,4-triazole

C9H15N3 — CID 22627055

IUPAC5-butyl-3-cyclopropyl-1H-1,2,4-triazole
SMILESCCCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C9H15N3/c1-2-3-4-8-10-9(12-11-8)7-5-6-7/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyIJJLFZQGKAXPDR-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.02
Rot. Bonds4

About 5-butyl-3-cyclopropyl-1H-1,2,4-triazole

5-butyl-3-cyclopropyl-1H-1,2,4-triazole (PubChem CID 22627055) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 5-butyl-3-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-3-cyclopropyl-1H-1,2,4-triazole
PubChem CID22627055
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name5-butyl-3-cyclopropyl-1H-1,2,4-triazole
SMILESCCCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C9H15N3/c1-2-3-4-8-10-9(12-11-8)7-5-6-7/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyIJJLFZQGKAXPDR-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 5-butyl-3-cyclopropyl-1H-1,2,4-triazole (CID 22627055) is 5-butyl-3-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-butyl-3-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 5-butyl-3-cyclopropyl-1H-1,2,4-triazole is CCCCc1nc(C2CC2)n[nH]1.
What is the InChIKey of 5-butyl-3-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is IJJLFZQGKAXPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-3-4-8-10-9(12-11-8)7-5-6-7/h7H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 5-butyl-3-cyclopropyl-1H-1,2,4-triazole?
5-butyl-3-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 165.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 22627055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).