3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

C16H13ClFN3S — CID 7257752

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFN3S/c1-11-5-2-3-8-15(11)21-10-19-20-16(21)22-9-12-13(17)6-4-7-14(12)18/h2-8,10H,9H2,1H3
InChIKeyMPEMVXRJUWROHX-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.66
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (PubChem CID 7257752) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
PubChem CID7257752
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
SMILESCc1ccccc1-n1cnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFN3S/c1-11-5-2-3-8-15(11)21-10-19-20-16(21)22-9-12-13(17)6-4-7-14(12)18/h2-8,10H,9H2,1H3
InChIKeyMPEMVXRJUWROHX-UHFFFAOYSA-N
XLogP4.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole (CID 7257752) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is Cc1ccccc1-n1cnnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is MPEMVXRJUWROHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c1-11-5-2-3-8-15(11)21-10-19-20-16(21)22-9-12-13(17)6-4-7-14(12)18/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 333.82 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 7257752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).