5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole

C10H6F2N4 — CID 84759999

IUPAC5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole
SMILESC#CCn1nnnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2N4/c1-2-5-16-10(13-14-15-16)7-3-4-8(11)9(12)6-7/h1,3-4,6H,5H2
InChIKeyXYFSFAOYYQPFOV-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.25
Rot. Bonds2

About 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole

5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole (PubChem CID 84759999) has the molecular formula C10H6F2N4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole
PubChem CID84759999
Molecular FormulaC10H6F2N4
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole
SMILESC#CCn1nnnc1-c1ccc(F)c(F)c1
InChIInChI=1S/C10H6F2N4/c1-2-5-16-10(13-14-15-16)7-3-4-8(11)9(12)6-7/h1,3-4,6H,5H2
InChIKeyXYFSFAOYYQPFOV-UHFFFAOYSA-N
XLogP1.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole?
The IUPAC name of 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole (CID 84759999) is 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole is C#CCn1nnnc1-c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole?
The InChIKey is XYFSFAOYYQPFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N4/c1-2-5-16-10(13-14-15-16)7-3-4-8(11)9(12)6-7/h1,3-4,6H,5H2.
What are the key properties of 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole?
5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole has a molecular weight of 220.18 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-prop-2-ynyltetrazole is sourced from PubChem (CID 84759999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).