methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate

C11H9BrN4O2S — CID 114903604

IUPACmethyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(Br)ccc2C(N)=S)n1
InChIInChI=1S/C11H9BrN4O2S/c1-18-11(17)10-14-5-16(15-10)8-4-6(12)2-3-7(8)9(13)19/h2-5H,1H3,(H2,13,19)
InChIKeyKBMNICBJCXBLGO-UHFFFAOYSA-N
MW341.19 g/mol
LogP1.45
Rot. Bonds3

About methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate

methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 114903604) has the molecular formula C11H9BrN4O2S and a molecular weight of 341.19 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate
PubChem CID114903604
Molecular FormulaC11H9BrN4O2S
Molecular Weight341.19 g/mol
Exact Mass339.96
IUPAC Namemethyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(-c2cc(Br)ccc2C(N)=S)n1
InChIInChI=1S/C11H9BrN4O2S/c1-18-11(17)10-14-5-16(15-10)8-4-6(12)2-3-7(8)9(13)19/h2-5H,1H3,(H2,13,19)
InChIKeyKBMNICBJCXBLGO-UHFFFAOYSA-N
XLogP1.45
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607503
4-bromo-2-(1,2,4-triazol-1-yl)benzamide
CID 115773784
4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 107799160
methyl 1-(3-bromo-5-methyl-2-pyridinyl)-1,2,4-triazole-3-carboxylate
CID 105368155
methyl 1-[2-amino-4-(ethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 82990708
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 113234637
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide
CID 114903605
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate (CID 114903604) is methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(-c2cc(Br)ccc2C(N)=S)n1.
What is the InChIKey of methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is KBMNICBJCXBLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S/c1-18-11(17)10-14-5-16(15-10)8-4-6(12)2-3-7(8)9(13)19/h2-5H,1H3,(H2,13,19).
What are the key properties of methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-carbamothioylphenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 114903604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).