7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid

C17H24N4O2S — CID 134260981

IUPAC7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid
SMILESCc1nnc(C)n1NSc1cccc(CCCCCCC(=O)O)c1
InChIInChI=1S/C17H24N4O2S/c1-13-18-19-14(2)21(13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(22)23/h7,9-10,12,20H,3-6,8,11H2,1-2H3,(H,22,23)
InChIKeyTTZBRVMHPUTMLV-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.72
Rot. Bonds10

About 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid

7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid (PubChem CID 134260981) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid
PubChem CID134260981
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid
SMILESCc1nnc(C)n1NSc1cccc(CCCCCCC(=O)O)c1
InChIInChI=1S/C17H24N4O2S/c1-13-18-19-14(2)21(13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(22)23/h7,9-10,12,20H,3-6,8,11H2,1-2H3,(H,22,23)
InChIKeyTTZBRVMHPUTMLV-UHFFFAOYSA-N
XLogP3.72
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid
CID 155000525
7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid
CID 155000524
7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid
CID 134260962
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
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CID 14771645
15-phenylpentadecanoic acid
CID 2737151
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
20-(4-phenylsulfanylphenyl)icosanoic acid
CID 173410198
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
7-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]heptanoic acid
CID 121355475
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid?
The IUPAC name of 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid (CID 134260981) is 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid.
What is the SMILES notation for 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid?
The canonical SMILES for 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid is Cc1nnc(C)n1NSc1cccc(CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid?
The InChIKey is TTZBRVMHPUTMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-13-18-19-14(2)21(13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(22)23/h7,9-10,12,20H,3-6,8,11H2,1-2H3,(H,22,23).
What are the key properties of 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid?
7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid has a molecular weight of 348.47 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid is sourced from PubChem (CID 134260981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).