1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one

C8H6ClFN4O — CID 58287163

IUPAC1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C8H6ClFN4O/c1-13-8(15)14(12-11-13)7-3-2-5(10)4-6(7)9/h2-4H,1H3
InChIKeyWZFPTGWVOQDPAW-UHFFFAOYSA-N
MW228.61 g/mol
LogP0.76
Rot. Bonds1

About 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one

1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one (PubChem CID 58287163) has the molecular formula C8H6ClFN4O and a molecular weight of 228.61 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one
PubChem CID58287163
Molecular FormulaC8H6ClFN4O
Molecular Weight228.61 g/mol
Exact Mass228.02
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C8H6ClFN4O/c1-13-8(15)14(12-11-13)7-3-2-5(10)4-6(7)9/h2-4H,1H3
InChIKeyWZFPTGWVOQDPAW-UHFFFAOYSA-N
XLogP0.76
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.61
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one (CID 58287163) is 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one is Cn1nnn(-c2ccc(F)cc2Cl)c1=O.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one?
The InChIKey is WZFPTGWVOQDPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN4O/c1-13-8(15)14(12-11-13)7-3-2-5(10)4-6(7)9/h2-4H,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one?
1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one has a molecular weight of 228.61 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 58287163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).