2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid

C12H13N3O2S — CID 105345060

IUPAC2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCn1cnnc1SCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-15-8-13-14-12(15)18-7-10-4-2-9(3-5-10)6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyDOKRUYYTGDPJKG-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.73
Rot. Bonds5

About 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid

2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 105345060) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID105345060
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
SMILESCn1cnnc1SCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H13N3O2S/c1-15-8-13-14-12(15)18-7-10-4-2-9(3-5-10)6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyDOKRUYYTGDPJKG-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 54974382
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 7959496
2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 58678279
N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]-2-(phenoxymethyl)benzohydrazide
CID 24513930
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]benzamide
CID 9239934
5-(4-fluorophenyl)-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]furan-2-carbohydrazide
CID 24502732
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
2-[4-[(4-amino-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetohydrazide
CID 105352430

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid (CID 105345060) is 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid is Cn1cnnc1SCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is DOKRUYYTGDPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-15-8-13-14-12(15)18-7-10-4-2-9(3-5-10)6-11(16)17/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid?
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 105345060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).