3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole

C14H13ClFN5S — CID 26236169

IUPAC3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(Cl)cnc1CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C14H13ClFN5S/c1-20-11(15)7-17-12(20)8-22-14-19-18-13(21(14)2)9-5-3-4-6-10(9)16/h3-7H,8H2,1-2H3
InChIKeyJUUDJXGXWHFNLS-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.30
Rot. Bonds4

About 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole

3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 26236169) has the molecular formula C14H13ClFN5S and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID26236169
Molecular FormulaC14H13ClFN5S
Molecular Weight337.81 g/mol
Exact Mass337.06
IUPAC Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(Cl)cnc1CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C14H13ClFN5S/c1-20-11(15)7-17-12(20)8-22-14-19-18-13(21(14)2)9-5-3-4-6-10(9)16/h3-7H,8H2,1-2H3
InChIKeyJUUDJXGXWHFNLS-UHFFFAOYSA-N
XLogP3.30
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole (CID 26236169) is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1c(Cl)cnc1CSc1nnc(-c2ccccc2F)n1C.
What is the InChIKey of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is JUUDJXGXWHFNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5S/c1-20-11(15)7-17-12(20)8-22-14-19-18-13(21(14)2)9-5-3-4-6-10(9)16/h3-7H,8H2,1-2H3.
What are the key properties of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole?
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 337.81 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 26236169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).