2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H11ClFN3O2S — CID 115392915

IUPAC2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(Cc2c(F)cccc2Cl)nnc1SCC(=O)O
InChIInChI=1S/C12H11ClFN3O2S/c1-17-10(15-16-12(17)20-6-11(18)19)5-7-8(13)3-2-4-9(7)14/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyQXULHPVZZHWBKK-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.38
Rot. Bonds5

About 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392915) has the molecular formula C12H11ClFN3O2S and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392915
Molecular FormulaC12H11ClFN3O2S
Molecular Weight315.76 g/mol
Exact Mass315.02
IUPAC Name2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(Cc2c(F)cccc2Cl)nnc1SCC(=O)O
InChIInChI=1S/C12H11ClFN3O2S/c1-17-10(15-16-12(17)20-6-11(18)19)5-7-8(13)3-2-4-9(7)14/h2-4H,5-6H2,1H3,(H,18,19)
InChIKeyQXULHPVZZHWBKK-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56702068
2-[[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018417
2-[[5-[(3-bromophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300836
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3895359
2-[[5-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 6493345
2-[[5-(2-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018402
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[5-[(2-fluorophenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392851
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
4-[5-[(2-chloro-6-fluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81068088

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392915) is 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(Cc2c(F)cccc2Cl)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is QXULHPVZZHWBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2S/c1-17-10(15-16-12(17)20-6-11(18)19)5-7-8(13)3-2-4-9(7)14/h2-4H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 315.76 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).