1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole

C9H6ClF3N4 — CID 146437871

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole
SMILESCc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3N4/c1-5-14-15-16-17(5)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3
InChIKeyKAYCJMUENNXBKA-UHFFFAOYSA-N
MW262.62 g/mol
LogP2.64
Rot. Bonds1

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole

1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole (PubChem CID 146437871) has the molecular formula C9H6ClF3N4 and a molecular weight of 262.62 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole
PubChem CID146437871
Molecular FormulaC9H6ClF3N4
Molecular Weight262.62 g/mol
Exact Mass262.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole
SMILESCc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3N4/c1-5-14-15-16-17(5)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3
InChIKeyKAYCJMUENNXBKA-UHFFFAOYSA-N
XLogP2.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.62
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole (CID 146437871) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole is Cc1nnnn1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole?
The InChIKey is KAYCJMUENNXBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N4/c1-5-14-15-16-17(5)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole?
1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole has a molecular weight of 262.62 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltetrazole is sourced from PubChem (CID 146437871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).