2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H11BrN4O3S — CID 135634733

IUPAC2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C12H11BrN4O3S/c1-7-15-16-12(21-6-11(19)20)17(7)14-5-8-4-9(13)2-3-10(8)18/h2-5,18H,6H2,1H3,(H,19,20)/b14-5+
InChIKeyYHMOOENJWVSKTR-LHHJGKSTSA-N
MW371.22 g/mol
LogP2.11
Rot. Bonds5

About 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 135634733) has the molecular formula C12H11BrN4O3S and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID135634733
Molecular FormulaC12H11BrN4O3S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC Name2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C12H11BrN4O3S/c1-7-15-16-12(21-6-11(19)20)17(7)14-5-8-4-9(13)2-3-10(8)18/h2-5,18H,6H2,1H3,(H,19,20)/b14-5+
InChIKeyYHMOOENJWVSKTR-LHHJGKSTSA-N
XLogP2.11
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 135634733) is 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YHMOOENJWVSKTR-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11BrN4O3S/c1-7-15-16-12(21-6-11(19)20)17(7)14-5-8-4-9(13)2-3-10(8)18/h2-5,18H,6H2,1H3,(H,19,20)/b14-5+.
What are the key properties of 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 371.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135634733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).