1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole

C16H9Cl2F3N8 — CID 173053944

IUPAC1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole
SMILESCc1nnnn1-c1ccc(Cl)cc1-c1cc(Cl)ccc1-n1nnnc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N8/c1-8-22-24-26-28(8)13-4-2-9(17)6-11(13)12-7-10(18)3-5-14(12)29-15(16(19,20)21)23-25-27-29/h2-7H,1H3
InChIKeyYYLKYBNVLSQKHA-UHFFFAOYSA-N
MW441.20 g/mol
LogP3.94
Rot. Bonds3

About 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole

1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole (PubChem CID 173053944) has the molecular formula C16H9Cl2F3N8 and a molecular weight of 441.20 g/mol. Its IUPAC name is 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole
PubChem CID173053944
Molecular FormulaC16H9Cl2F3N8
Molecular Weight441.20 g/mol
Exact Mass440.03
IUPAC Name1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole
SMILESCc1nnnn1-c1ccc(Cl)cc1-c1cc(Cl)ccc1-n1nnnc1C(F)(F)F
InChIInChI=1S/C16H9Cl2F3N8/c1-8-22-24-26-28(8)13-4-2-9(17)6-11(13)12-7-10(18)3-5-14(12)29-15(16(19,20)21)23-25-27-29/h2-7H,1H3
InChIKeyYYLKYBNVLSQKHA-UHFFFAOYSA-N
XLogP3.94
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole?
The IUPAC name of 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole (CID 173053944) is 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole.
What is the SMILES notation for 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole?
The canonical SMILES for 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole is Cc1nnnn1-c1ccc(Cl)cc1-c1cc(Cl)ccc1-n1nnnc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole?
The InChIKey is YYLKYBNVLSQKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F3N8/c1-8-22-24-26-28(8)13-4-2-9(17)6-11(13)12-7-10(18)3-5-14(12)29-15(16(19,20)21)23-25-27-29/h2-7H,1H3.
What are the key properties of 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole?
1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole has a molecular weight of 441.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[5-chloro-2-(5-methyltetrazol-1-yl)phenyl]phenyl]-5-(trifluoromethyl)tetrazole is sourced from PubChem (CID 173053944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).