4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol

C19H12Cl2FN3OS — CID 135724451

IUPAC4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C19H12Cl2FN3OS/c1-25-19(23-18(24-25)16-12(20)3-2-4-14(16)22)17-13(21)9-15(27-17)10-5-7-11(26)8-6-10/h2-9,26H,1H3
InChIKeyZLBZXLYFQPTAOW-UHFFFAOYSA-N
MW420.30 g/mol
LogP6.03
Rot. Bonds3

About 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol

4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol (PubChem CID 135724451) has the molecular formula C19H12Cl2FN3OS and a molecular weight of 420.30 g/mol. Its IUPAC name is 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol.

Molecular Properties

Compound Name4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol
PubChem CID135724451
Molecular FormulaC19H12Cl2FN3OS
Molecular Weight420.30 g/mol
Exact Mass419.01
IUPAC Name4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(O)cc2)cc1Cl
InChIInChI=1S/C19H12Cl2FN3OS/c1-25-19(23-18(24-25)16-12(20)3-2-4-14(16)22)17-13(21)9-15(27-17)10-5-7-11(26)8-6-10/h2-9,26H,1H3
InChIKeyZLBZXLYFQPTAOW-UHFFFAOYSA-N
XLogP6.03
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol?
The IUPAC name of 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol (CID 135724451) is 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol.
What is the SMILES notation for 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol?
The canonical SMILES for 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol is Cn1nc(-c2c(F)cccc2Cl)nc1-c1sc(-c2ccc(O)cc2)cc1Cl.
What is the InChIKey of 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol?
The InChIKey is ZLBZXLYFQPTAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FN3OS/c1-25-19(23-18(24-25)16-12(20)3-2-4-14(16)22)17-13(21)9-15(27-17)10-5-7-11(26)8-6-10/h2-9,26H,1H3.
What are the key properties of 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol?
4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol has a molecular weight of 420.30 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenol is sourced from PubChem (CID 135724451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).