5-bromo-N-cyano-3-methyltriazole-4-carboxamide

C5H4BrN5O — CID 130597545

IUPAC5-bromo-N-cyano-3-methyltriazole-4-carboxamide
SMILESCn1nnc(Br)c1C(=O)NC#N
InChIInChI=1S/C5H4BrN5O/c1-11-3(4(6)9-10-11)5(12)8-2-7/h1H3,(H,8,12)
InChIKeyJFHFDDOBWBQMBU-UHFFFAOYSA-N
MW230.03 g/mol
LogP-0.21
Rot. Bonds1

About 5-bromo-N-cyano-3-methyltriazole-4-carboxamide

5-bromo-N-cyano-3-methyltriazole-4-carboxamide (PubChem CID 130597545) has the molecular formula C5H4BrN5O and a molecular weight of 230.03 g/mol. Its IUPAC name is 5-bromo-N-cyano-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-cyano-3-methyltriazole-4-carboxamide
PubChem CID130597545
Molecular FormulaC5H4BrN5O
Molecular Weight230.03 g/mol
Exact Mass228.96
IUPAC Name5-bromo-N-cyano-3-methyltriazole-4-carboxamide
SMILESCn1nnc(Br)c1C(=O)NC#N
InChIInChI=1S/C5H4BrN5O/c1-11-3(4(6)9-10-11)5(12)8-2-7/h1H3,(H,8,12)
InChIKeyJFHFDDOBWBQMBU-UHFFFAOYSA-N
XLogP-0.21
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.03
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
1-(5-bromo-3-methyltriazol-4-yl)-2-methylbutan-1-one
CID 106461552
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
(5-bromo-3-methyltriazol-4-yl)-cyclopentylmethanone
CID 106461493
(5-bromo-3-methyltriazol-4-yl)-(3,5-dimethoxyphenyl)methanone
CID 106461753
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572
1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 106464369
(5-bromo-3-methyltriazol-4-yl)-pyridin-4-ylmethanone
CID 106461467
3-azabicyclo[3.1.0]hexan-3-yl-(5-bromo-3-methyltriazol-4-yl)methanone
CID 130921394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-cyano-3-methyltriazole-4-carboxamide?
The IUPAC name of 5-bromo-N-cyano-3-methyltriazole-4-carboxamide (CID 130597545) is 5-bromo-N-cyano-3-methyltriazole-4-carboxamide.
What is the SMILES notation for 5-bromo-N-cyano-3-methyltriazole-4-carboxamide?
The canonical SMILES for 5-bromo-N-cyano-3-methyltriazole-4-carboxamide is Cn1nnc(Br)c1C(=O)NC#N.
What is the InChIKey of 5-bromo-N-cyano-3-methyltriazole-4-carboxamide?
The InChIKey is JFHFDDOBWBQMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrN5O/c1-11-3(4(6)9-10-11)5(12)8-2-7/h1H3,(H,8,12).
What are the key properties of 5-bromo-N-cyano-3-methyltriazole-4-carboxamide?
5-bromo-N-cyano-3-methyltriazole-4-carboxamide has a molecular weight of 230.03 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-cyano-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 130597545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).