3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole

C16H14Cl2FN3 — CID 67558015

IUPAC3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(C2C(Cl)=CC=CC2(F)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H14Cl2FN3/c1-22-10-20-15(21-22)14-13(18)3-2-8-16(14,19)9-11-4-6-12(17)7-5-11/h2-8,10,14H,9H2,1H3
InChIKeyMDUJNQCOXOSALG-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.20
Rot. Bonds3

About 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole

3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole (PubChem CID 67558015) has the molecular formula C16H14Cl2FN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole
PubChem CID67558015
Molecular FormulaC16H14Cl2FN3
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole
SMILESCn1cnc(C2C(Cl)=CC=CC2(F)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H14Cl2FN3/c1-22-10-20-15(21-22)14-13(18)3-2-8-16(14,19)9-11-4-6-12(17)7-5-11/h2-8,10,14H,9H2,1H3
InChIKeyMDUJNQCOXOSALG-UHFFFAOYSA-N
XLogP4.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole (CID 67558015) is 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole is Cn1cnc(C2C(Cl)=CC=CC2(F)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole?
The InChIKey is MDUJNQCOXOSALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3/c1-22-10-20-15(21-22)14-13(18)3-2-8-16(14,19)9-11-4-6-12(17)7-5-11/h2-8,10,14H,9H2,1H3.
What are the key properties of 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole?
3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole has a molecular weight of 338.21 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[(4-chlorophenyl)methyl]-6-fluorocyclohexa-2,4-dien-1-yl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 67558015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).