N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide

C9H13BrN4O — CID 130521070

IUPACN-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCCC2Br)n1
InChIInChI=1S/C9H13BrN4O/c1-14-11-5-8(13-14)9(15)12-7-4-2-3-6(7)10/h5-7H,2-4H2,1H3,(H,12,15)
InChIKeyFVPXDGYPTRHOSL-UHFFFAOYSA-N
MW273.13 g/mol
LogP0.86
Rot. Bonds2

About N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide

N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide (PubChem CID 130521070) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide
PubChem CID130521070
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC NameN-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCCC2Br)n1
InChIInChI=1S/C9H13BrN4O/c1-14-11-5-8(13-14)9(15)12-7-4-2-3-6(7)10/h5-7H,2-4H2,1H3,(H,12,15)
InChIKeyFVPXDGYPTRHOSL-UHFFFAOYSA-N
XLogP0.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide (CID 130521070) is N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide is Cn1ncc(C(=O)NC2CCCC2Br)n1.
What is the InChIKey of N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide?
The InChIKey is FVPXDGYPTRHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-14-11-5-8(13-14)9(15)12-7-4-2-3-6(7)10/h5-7H,2-4H2,1H3,(H,12,15).
What are the key properties of N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide?
N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide has a molecular weight of 273.13 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclopentyl)-2-methyltriazole-4-carboxamide is sourced from PubChem (CID 130521070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).