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

C18H16ClN3O3S — CID 3168187

IUPAC2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1OCc1nnc(SCC(=O)O)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O3S/c1-12-5-2-3-8-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-7-4-6-13(19)9-14/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyHLHMOMSLJWSVNV-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.98
Rot. Bonds7

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

2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 3168187) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID3168187
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1OCc1nnc(SCC(=O)O)n1-c1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O3S/c1-12-5-2-3-8-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-7-4-6-13(19)9-14/h2-9H,10-11H2,1H3,(H,23,24)
InChIKeyHLHMOMSLJWSVNV-UHFFFAOYSA-N
XLogP3.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 3168187) is 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccccc1OCc1nnc(SCC(=O)O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is HLHMOMSLJWSVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-12-5-2-3-8-15(12)25-10-16-20-21-18(26-11-17(23)24)22(16)14-7-4-6-13(19)9-14/h2-9H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 389.86 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 3168187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).