2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol

C12H10N4OS — CID 136980121

IUPAC2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESNc1cccc(-c2n[nH]c(-c3cccs3)n2)c1O
InChIInChI=1S/C12H10N4OS/c13-8-4-1-3-7(10(8)17)11-14-12(16-15-11)9-5-2-6-18-9/h1-6,17H,13H2,(H,14,15,16)
InChIKeyKTUXFCUAWHVMEZ-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.49
Rot. Bonds2

About 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol

2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 136980121) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol
PubChem CID136980121
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol
SMILESNc1cccc(-c2n[nH]c(-c3cccs3)n2)c1O
InChIInChI=1S/C12H10N4OS/c13-8-4-1-3-7(10(8)17)11-14-12(16-15-11)9-5-2-6-18-9/h1-6,17H,13H2,(H,14,15,16)
InChIKeyKTUXFCUAWHVMEZ-UHFFFAOYSA-N
XLogP2.49
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
CID 62794401
4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 63111672
4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 63654751
5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1,2,3,4-tetrahydroquinoline
CID 62732646
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62733954
3-(2,5-dichlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 63548676
3,6-dimethyl-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 103431016
3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732820
2-methyl-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyrazine
CID 62735073
3-methyl-4-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1,2-thiazol-5-amine
CID 79391458
3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)-1,2-oxazole
CID 62733396
3-thieno[3,2-b]thiophen-5-yl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 80745099

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol (CID 136980121) is 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol is Nc1cccc(-c2n[nH]c(-c3cccs3)n2)c1O.
What is the InChIKey of 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is KTUXFCUAWHVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c13-8-4-1-3-7(10(8)17)11-14-12(16-15-11)9-5-2-6-18-9/h1-6,17H,13H2,(H,14,15,16).
What are the key properties of 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol?
2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 258.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 136980121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).