5-phenyltriazolidine-4-carbonitrile

C9H10N4 — CID 53435905

IUPAC5-phenyltriazolidine-4-carbonitrile
SMILESN#CC1NNNC1c1ccccc1
InChIInChI=1S/C9H10N4/c10-6-8-9(12-13-11-8)7-4-2-1-3-5-7/h1-5,8-9,11-13H
InChIKeyHFALXHMXQQOHMH-UHFFFAOYSA-N
MW174.21 g/mol
LogP0.23
Rot. Bonds1

About 5-phenyltriazolidine-4-carbonitrile

5-phenyltriazolidine-4-carbonitrile (PubChem CID 53435905) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 5-phenyltriazolidine-4-carbonitrile.

Molecular Properties

Compound Name5-phenyltriazolidine-4-carbonitrile
PubChem CID53435905
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name5-phenyltriazolidine-4-carbonitrile
SMILESN#CC1NNNC1c1ccccc1
InChIInChI=1S/C9H10N4/c10-6-8-9(12-13-11-8)7-4-2-1-3-5-7/h1-5,8-9,11-13H
InChIKeyHFALXHMXQQOHMH-UHFFFAOYSA-N
XLogP0.23
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyltriazolidine-4-carbonitrile?
The IUPAC name of 5-phenyltriazolidine-4-carbonitrile (CID 53435905) is 5-phenyltriazolidine-4-carbonitrile.
What is the SMILES notation for 5-phenyltriazolidine-4-carbonitrile?
The canonical SMILES for 5-phenyltriazolidine-4-carbonitrile is N#CC1NNNC1c1ccccc1.
What is the InChIKey of 5-phenyltriazolidine-4-carbonitrile?
The InChIKey is HFALXHMXQQOHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-6-8-9(12-13-11-8)7-4-2-1-3-5-7/h1-5,8-9,11-13H.
What are the key properties of 5-phenyltriazolidine-4-carbonitrile?
5-phenyltriazolidine-4-carbonitrile has a molecular weight of 174.21 g/mol, XLogP of 0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyltriazolidine-4-carbonitrile is sourced from PubChem (CID 53435905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).