3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

C12H12BrN3O2S — CID 126610653

IUPAC3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSc1n[nH]c(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7(17)6-19-12-14-11(15-16-12)9-5-8(13)3-4-10(9)18-2/h3-5,17H,1,6H2,2H3,(H,14,15,16)
InChIKeySIZKPXWCVONUIX-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.41
Rot. Bonds5

About 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol

3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (PubChem CID 126610653) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
PubChem CID126610653
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol
SMILESC=C(O)CSc1n[nH]c(-c2cc(Br)ccc2OC)n1
InChIInChI=1S/C12H12BrN3O2S/c1-7(17)6-19-12-14-11(15-16-12)9-5-8(13)3-4-10(9)18-2/h3-5,17H,1,6H2,2H3,(H,14,15,16)
InChIKeySIZKPXWCVONUIX-UHFFFAOYSA-N
XLogP3.41
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol with MolForge

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Related Compounds

1-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141186
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 7982232
ethyl 4-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
CID 58948854
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methoxyethyl)acetamide
CID 7982247
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2480001
[4-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-3-methoxyphenyl]-methoxy-oxoazanium
CID 123892103
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 112786208
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
2-[2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7982416
2-[[5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71554854
2-[[5-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137071222

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The IUPAC name of 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol (CID 126610653) is 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol.
What is the SMILES notation for 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The canonical SMILES for 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is C=C(O)CSc1n[nH]c(-c2cc(Br)ccc2OC)n1.
What is the InChIKey of 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
The InChIKey is SIZKPXWCVONUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7(17)6-19-12-14-11(15-16-12)9-5-8(13)3-4-10(9)18-2/h3-5,17H,1,6H2,2H3,(H,14,15,16).
What are the key properties of 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol?
3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol has a molecular weight of 342.22 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-bromo-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]prop-1-en-2-ol is sourced from PubChem (CID 126610653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).