4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol

C11H14N4OS — CID 63537768

IUPAC4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
SMILESCc1nnc(SCc2cc(N)ccc2O)n1C
InChIInChI=1S/C11H14N4OS/c1-7-13-14-11(15(7)2)17-6-8-5-9(12)3-4-10(8)16/h3-5,16H,6,12H2,1-2H3
InChIKeyIAGZNMIZBPZMML-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.70
Rot. Bonds3

About 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol

4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol (PubChem CID 63537768) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol.

Molecular Properties

Compound Name4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
PubChem CID63537768
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
SMILESCc1nnc(SCc2cc(N)ccc2O)n1C
InChIInChI=1S/C11H14N4OS/c1-7-13-14-11(15(7)2)17-6-8-5-9(12)3-4-10(8)16/h3-5,16H,6,12H2,1-2H3
InChIKeyIAGZNMIZBPZMML-UHFFFAOYSA-N
XLogP1.70
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-amine
CID 79260449
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79971087
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
4-amino-2-[(3,4-dimethylphenyl)sulfanylmethyl]phenol
CID 43377168
4-amino-2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]phenol
CID 102924761
3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883901
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 63539433
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 17498848
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151
N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55223212

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol?
The IUPAC name of 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol (CID 63537768) is 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol.
What is the SMILES notation for 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol?
The canonical SMILES for 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol is Cc1nnc(SCc2cc(N)ccc2O)n1C.
What is the InChIKey of 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol?
The InChIKey is IAGZNMIZBPZMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7-13-14-11(15(7)2)17-6-8-5-9(12)3-4-10(8)16/h3-5,16H,6,12H2,1-2H3.
What are the key properties of 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol?
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol has a molecular weight of 250.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol is sourced from PubChem (CID 63537768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).