2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C18H14N4O3S — CID 56710341

IUPAC2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(SCC(=O)O)nnc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C18H14N4O3S/c1-25-15-7-3-6-14(9-15)22-17(13-5-2-4-12(8-13)10-19)20-21-18(22)26-11-16(23)24/h2-9H,11H2,1H3,(H,23,24)
InChIKeyZPDIXUMGFPYIKT-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.99
Rot. Bonds6

About 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 56710341) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID56710341
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cccc(-n2c(SCC(=O)O)nnc2-c2cccc(C#N)c2)c1
InChIInChI=1S/C18H14N4O3S/c1-25-15-7-3-6-14(9-15)22-17(13-5-2-4-12(8-13)10-19)20-21-18(22)26-11-16(23)24/h2-9H,11H2,1H3,(H,23,24)
InChIKeyZPDIXUMGFPYIKT-UHFFFAOYSA-N
XLogP2.99
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798561
2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56719408
2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075333
1-(3-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112781790
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112782943
2-[[5-(3-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91031956
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42973387
N-[(3-methoxyphenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30443684
2-[1-(3-methoxyphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336440
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2546392
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2613430

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 56710341) is 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cccc(-n2c(SCC(=O)O)nnc2-c2cccc(C#N)c2)c1.
What is the InChIKey of 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZPDIXUMGFPYIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-25-15-7-3-6-14(9-15)22-17(13-5-2-4-12(8-13)10-19)20-21-18(22)26-11-16(23)24/h2-9H,11H2,1H3,(H,23,24).
What are the key properties of 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 366.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 56710341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).