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

C17H13ClFN3O2S — CID 56702068

IUPAC2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2F)n1-c1ccccc1Cl
InChIInChI=1S/C17H13ClFN3O2S/c18-12-6-2-4-8-14(12)22-15(9-11-5-1-3-7-13(11)19)20-21-17(22)25-10-16(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyPSZPSBICRLJKRS-UHFFFAOYSA-N
MW377.83 g/mol
LogP3.83
Rot. Bonds6

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

2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 56702068) has the molecular formula C17H13ClFN3O2S and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID56702068
Molecular FormulaC17H13ClFN3O2S
Molecular Weight377.83 g/mol
Exact Mass377.04
IUPAC Name2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccccc2F)n1-c1ccccc1Cl
InChIInChI=1S/C17H13ClFN3O2S/c18-12-6-2-4-8-14(12)22-15(9-11-5-1-3-7-13(11)19)20-21-17(22)25-10-16(23)24/h1-8H,9-10H2,(H,23,24)
InChIKeyPSZPSBICRLJKRS-UHFFFAOYSA-N
XLogP3.83
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-[(2-fluorophenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[[5-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
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CID 50978891
2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95215998
N-[[4-(2-chlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 56702068) is 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cc2ccccc2F)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PSZPSBICRLJKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O2S/c18-12-6-2-4-8-14(12)22-15(9-11-5-1-3-7-13(11)19)20-21-17(22)25-10-16(23)24/h1-8H,9-10H2,(H,23,24).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 377.83 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 56702068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).