1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole

C12H15N3 — CID 75508483

IUPAC1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole
SMILESCC#CCn1nc(C2CC2)nc1C1CC1
InChIInChI=1S/C12H15N3/c1-2-3-8-15-12(10-6-7-10)13-11(14-15)9-4-5-9/h9-10H,4-8H2,1H3
InChIKeyPNHDNENDDSRWGV-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.06
Rot. Bonds3

About 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole

1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole (PubChem CID 75508483) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole
PubChem CID75508483
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole
SMILESCC#CCn1nc(C2CC2)nc1C1CC1
InChIInChI=1S/C12H15N3/c1-2-3-8-15-12(10-6-7-10)13-11(14-15)9-4-5-9/h9-10H,4-8H2,1H3
InChIKeyPNHDNENDDSRWGV-UHFFFAOYSA-N
XLogP2.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole?
The IUPAC name of 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole (CID 75508483) is 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole.
What is the SMILES notation for 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole?
The canonical SMILES for 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole is CC#CCn1nc(C2CC2)nc1C1CC1.
What is the InChIKey of 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole?
The InChIKey is PNHDNENDDSRWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-2-3-8-15-12(10-6-7-10)13-11(14-15)9-4-5-9/h9-10H,4-8H2,1H3.
What are the key properties of 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole?
1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole has a molecular weight of 201.27 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3,5-dicyclopropyl-1,2,4-triazole is sourced from PubChem (CID 75508483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).