5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole

C14H12N4O — CID 169100444

IUPAC5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole
SMILESCCC#CCn1nnc(-c2ccc3occc3c2)n1
InChIInChI=1S/C14H12N4O/c1-2-3-4-8-18-16-14(15-17-18)12-5-6-13-11(10-12)7-9-19-13/h5-7,9-10H,2,8H2,1H3
InChIKeyJAVKDDDUCYCMNK-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.50
Rot. Bonds2

About 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole

5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole (PubChem CID 169100444) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole.

Molecular Properties

Compound Name5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole
PubChem CID169100444
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole
SMILESCCC#CCn1nnc(-c2ccc3occc3c2)n1
InChIInChI=1S/C14H12N4O/c1-2-3-4-8-18-16-14(15-17-18)12-5-6-13-11(10-12)7-9-19-13/h5-7,9-10H,2,8H2,1H3
InChIKeyJAVKDDDUCYCMNK-UHFFFAOYSA-N
XLogP2.50
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole?
The IUPAC name of 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole (CID 169100444) is 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole.
What is the SMILES notation for 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole?
The canonical SMILES for 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole is CCC#CCn1nnc(-c2ccc3occc3c2)n1.
What is the InChIKey of 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole?
The InChIKey is JAVKDDDUCYCMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c1-2-3-4-8-18-16-14(15-17-18)12-5-6-13-11(10-12)7-9-19-13/h5-7,9-10H,2,8H2,1H3.
What are the key properties of 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole?
5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole has a molecular weight of 252.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-5-yl)-2-pent-2-ynyltetrazole is sourced from PubChem (CID 169100444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).