1-pyren-1-yltetrazole

C17H10N4 — CID 856007

IUPAC1-pyren-1-yltetrazole
SMILESc1cc2ccc3ccc(-n4cnnn4)c4ccc(c1)c2c34
InChIInChI=1S/C17H10N4/c1-2-11-4-5-13-7-9-15(21-10-18-19-20-21)14-8-6-12(3-1)16(11)17(13)14/h1-10H
InChIKeyYREQSECNSOIWKW-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.56
Rot. Bonds1

About 1-pyren-1-yltetrazole

1-pyren-1-yltetrazole (PubChem CID 856007) has the molecular formula C17H10N4 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-pyren-1-yltetrazole.

Molecular Properties

Compound Name1-pyren-1-yltetrazole
PubChem CID856007
Molecular FormulaC17H10N4
Molecular Weight270.30 g/mol
Exact Mass270.09
IUPAC Name1-pyren-1-yltetrazole
SMILESc1cc2ccc3ccc(-n4cnnn4)c4ccc(c1)c2c34
InChIInChI=1S/C17H10N4/c1-2-11-4-5-13-7-9-15(21-10-18-19-20-21)14-8-6-12(3-1)16(11)17(13)14/h1-10H
InChIKeyYREQSECNSOIWKW-UHFFFAOYSA-N
XLogP3.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-yltetrazole?
The IUPAC name of 1-pyren-1-yltetrazole (CID 856007) is 1-pyren-1-yltetrazole.
What is the SMILES notation for 1-pyren-1-yltetrazole?
The canonical SMILES for 1-pyren-1-yltetrazole is c1cc2ccc3ccc(-n4cnnn4)c4ccc(c1)c2c34.
What is the InChIKey of 1-pyren-1-yltetrazole?
The InChIKey is YREQSECNSOIWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4/c1-2-11-4-5-13-7-9-15(21-10-18-19-20-21)14-8-6-12(3-1)16(11)17(13)14/h1-10H.
What are the key properties of 1-pyren-1-yltetrazole?
1-pyren-1-yltetrazole has a molecular weight of 270.30 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyren-1-yltetrazole is sourced from PubChem (CID 856007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).