5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione

C14H12N6O2 — CID 156902165

IUPAC5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione
SMILESCC#CCn1nnc(-c2ccc(C3NC(=O)NC3=O)cc2)n1
InChIInChI=1S/C14H12N6O2/c1-2-3-8-20-18-12(17-19-20)10-6-4-9(5-7-10)11-13(21)16-14(22)15-11/h4-7,11H,8H2,1H3,(H2,15,16,21,22)
InChIKeySYVIQKJHEGQNPO-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.24
Rot. Bonds3

About 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione

5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione (PubChem CID 156902165) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione
PubChem CID156902165
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione
SMILESCC#CCn1nnc(-c2ccc(C3NC(=O)NC3=O)cc2)n1
InChIInChI=1S/C14H12N6O2/c1-2-3-8-20-18-12(17-19-20)10-6-4-9(5-7-10)11-13(21)16-14(22)15-11/h4-7,11H,8H2,1H3,(H2,15,16,21,22)
InChIKeySYVIQKJHEGQNPO-UHFFFAOYSA-N
XLogP0.24
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione (CID 156902165) is 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione is CC#CCn1nnc(-c2ccc(C3NC(=O)NC3=O)cc2)n1.
What is the InChIKey of 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione?
The InChIKey is SYVIQKJHEGQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c1-2-3-8-20-18-12(17-19-20)10-6-4-9(5-7-10)11-13(21)16-14(22)15-11/h4-7,11H,8H2,1H3,(H2,15,16,21,22).
What are the key properties of 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione?
5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione has a molecular weight of 296.29 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-but-2-ynyltetrazol-5-yl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 156902165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).