5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole

C16H22N4 — CID 173339774

IUPAC5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole
SMILESC/C=C(/C)c1ccc(-c2nnn(CCCCC)n2)cc1
InChIInChI=1S/C16H22N4/c1-4-6-7-12-20-18-16(17-19-20)15-10-8-14(9-11-15)13(3)5-2/h5,8-11H,4,6-7,12H2,1-3H3/b13-5-
InChIKeyYRMVDVMKIKXNPD-ACAGNQJTSA-N
MW270.38 g/mol
LogP3.95
Rot. Bonds6

About 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole

5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole (PubChem CID 173339774) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole.

Molecular Properties

Compound Name5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole
PubChem CID173339774
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole
SMILESC/C=C(/C)c1ccc(-c2nnn(CCCCC)n2)cc1
InChIInChI=1S/C16H22N4/c1-4-6-7-12-20-18-16(17-19-20)15-10-8-14(9-11-15)13(3)5-2/h5,8-11H,4,6-7,12H2,1-3H3/b13-5-
InChIKeyYRMVDVMKIKXNPD-ACAGNQJTSA-N
XLogP3.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole?
The IUPAC name of 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole (CID 173339774) is 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole.
What is the SMILES notation for 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole?
The canonical SMILES for 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole is C/C=C(/C)c1ccc(-c2nnn(CCCCC)n2)cc1.
What is the InChIKey of 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole?
The InChIKey is YRMVDVMKIKXNPD-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H22N4/c1-4-6-7-12-20-18-16(17-19-20)15-10-8-14(9-11-15)13(3)5-2/h5,8-11H,4,6-7,12H2,1-3H3/b13-5-.
What are the key properties of 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole?
5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole has a molecular weight of 270.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-but-2-en-2-yl]phenyl]-2-pentyltetrazole is sourced from PubChem (CID 173339774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).