2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide

C9H8ClN5O4 — CID 20977262

IUPAC2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide
SMILESCc1c(-c2ccc([N+](=O)[O-])o2)nnn1NC(=O)CCl
InChIInChI=1S/C9H8ClN5O4/c1-5-9(6-2-3-8(19-6)15(17)18)11-13-14(5)12-7(16)4-10/h2-3H,4H2,1H3,(H,12,16)
InChIKeyQKPQPEOETNTXKO-UHFFFAOYSA-N
MW285.65 g/mol
LogP1.06
Rot. Bonds4

About 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide

2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide (PubChem CID 20977262) has the molecular formula C9H8ClN5O4 and a molecular weight of 285.65 g/mol. Its IUPAC name is 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide
PubChem CID20977262
Molecular FormulaC9H8ClN5O4
Molecular Weight285.65 g/mol
Exact Mass285.03
IUPAC Name2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide
SMILESCc1c(-c2ccc([N+](=O)[O-])o2)nnn1NC(=O)CCl
InChIInChI=1S/C9H8ClN5O4/c1-5-9(6-2-3-8(19-6)15(17)18)11-13-14(5)12-7(16)4-10/h2-3H,4H2,1H3,(H,12,16)
InChIKeyQKPQPEOETNTXKO-UHFFFAOYSA-N
XLogP1.06
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide?
The IUPAC name of 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide (CID 20977262) is 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide?
The canonical SMILES for 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide is Cc1c(-c2ccc([N+](=O)[O-])o2)nnn1NC(=O)CCl.
What is the InChIKey of 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide?
The InChIKey is QKPQPEOETNTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O4/c1-5-9(6-2-3-8(19-6)15(17)18)11-13-14(5)12-7(16)4-10/h2-3H,4H2,1H3,(H,12,16).
What are the key properties of 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide?
2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide has a molecular weight of 285.65 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-methyl-4-(5-nitrofuran-2-yl)triazol-1-yl]acetamide is sourced from PubChem (CID 20977262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).