1-prop-2-ynylbenzotriazole

C9H7N3 — CID 727001

IUPAC1-prop-2-ynylbenzotriazole
SMILESC#CCn1nnc2ccccc21
InChIInChI=1S/C9H7N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h1,3-6H,7H2
InChIKeyHGIJKQXOOIWWGO-UHFFFAOYSA-N
MW157.18 g/mol
LogP1.06
Rot. Bonds1

About 1-prop-2-ynylbenzotriazole

1-prop-2-ynylbenzotriazole (PubChem CID 727001) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 1-prop-2-ynylbenzotriazole.

Molecular Properties

Compound Name1-prop-2-ynylbenzotriazole
PubChem CID727001
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name1-prop-2-ynylbenzotriazole
SMILESC#CCn1nnc2ccccc21
InChIInChI=1S/C9H7N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h1,3-6H,7H2
InChIKeyHGIJKQXOOIWWGO-UHFFFAOYSA-N
XLogP1.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 51.06
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-prop-2-ynylbenzotriazole?
The IUPAC name of 1-prop-2-ynylbenzotriazole (CID 727001) is 1-prop-2-ynylbenzotriazole.
What is the SMILES notation for 1-prop-2-ynylbenzotriazole?
The canonical SMILES for 1-prop-2-ynylbenzotriazole is C#CCn1nnc2ccccc21.
What is the InChIKey of 1-prop-2-ynylbenzotriazole?
The InChIKey is HGIJKQXOOIWWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h1,3-6H,7H2.
What are the key properties of 1-prop-2-ynylbenzotriazole?
1-prop-2-ynylbenzotriazole has a molecular weight of 157.18 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylbenzotriazole is sourced from PubChem (CID 727001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).