1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid

C11H11BrN4O2S — CID 82840648

IUPAC1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1ccc(SCCn2cc(C(=O)O)nn2)c(Br)c1
InChIInChI=1S/C11H11BrN4O2S/c12-8-5-7(13)1-2-10(8)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4,13H2,(H,17,18)
InChIKeyUNSMVPRDPNPZQQ-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.11
Rot. Bonds5

About 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 82840648) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID82840648
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC Name1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1ccc(SCCn2cc(C(=O)O)nn2)c(Br)c1
InChIInChI=1S/C11H11BrN4O2S/c12-8-5-7(13)1-2-10(8)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4,13H2,(H,17,18)
InChIKeyUNSMVPRDPNPZQQ-UHFFFAOYSA-N
XLogP2.11
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 82840648) is 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid is Nc1ccc(SCCn2cc(C(=O)O)nn2)c(Br)c1.
What is the InChIKey of 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is UNSMVPRDPNPZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c12-8-5-7(13)1-2-10(8)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4,13H2,(H,17,18).
What are the key properties of 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 343.21 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82840648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).