2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H14N4O2S — CID 43342227

IUPAC2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)c1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1
InChIInChI=1S/C12H14N4O2S/c1-16(2)9-5-3-8(4-6-9)11-13-12(15-14-11)19-7-10(17)18/h3-6H,7H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyFBUOCPHCDHKFKF-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.71
Rot. Bonds5

About 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43342227) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43342227
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)c1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1
InChIInChI=1S/C12H14N4O2S/c1-16(2)9-5-3-8(4-6-9)11-13-12(15-14-11)19-7-10(17)18/h3-6H,7H2,1-2H3,(H,17,18)(H,13,14,15)
InChIKeyFBUOCPHCDHKFKF-UHFFFAOYSA-N
XLogP1.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43342227) is 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(C)c1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1.
What is the InChIKey of 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FBUOCPHCDHKFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-16(2)9-5-3-8(4-6-9)11-13-12(15-14-11)19-7-10(17)18/h3-6H,7H2,1-2H3,(H,17,18)(H,13,14,15).
What are the key properties of 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 278.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).