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

C13H16N4O3S — CID 71554932

IUPAC2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(N(C)C)ccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C13H16N4O3S/c1-17(2)8-4-5-9(10(6-8)20-3)12-14-13(16-15-12)21-7-11(18)19/h4-6H,7H2,1-3H3,(H,18,19)(H,14,15,16)
InChIKeyVISAXPVRQVHZCL-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.72
Rot. Bonds6

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

2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 71554932) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID71554932
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1cc(N(C)C)ccc1-c1nc(SCC(=O)O)n[nH]1
InChIInChI=1S/C13H16N4O3S/c1-17(2)8-4-5-9(10(6-8)20-3)12-14-13(16-15-12)21-7-11(18)19/h4-6H,7H2,1-3H3,(H,18,19)(H,14,15,16)
InChIKeyVISAXPVRQVHZCL-UHFFFAOYSA-N
XLogP1.72
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 71554932) is 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1cc(N(C)C)ccc1-c1nc(SCC(=O)O)n[nH]1.
What is the InChIKey of 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VISAXPVRQVHZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-17(2)8-4-5-9(10(6-8)20-3)12-14-13(16-15-12)21-7-11(18)19/h4-6H,7H2,1-3H3,(H,18,19)(H,14,15,16).
What are the key properties of 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 71554932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).