N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide

C7H9ClN4O2 — CID 127002033

IUPACN-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide
SMILESO=C(NC1COCC1Cl)c1cn[nH]n1
InChIInChI=1S/C7H9ClN4O2/c8-4-2-14-3-6(4)10-7(13)5-1-9-12-11-5/h1,4,6H,2-3H2,(H,10,13)(H,9,11,12)
InChIKeyHLSNAUNLJQNQQM-UHFFFAOYSA-N
MW216.63 g/mol
LogP-0.46
Rot. Bonds2

About N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide

N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide (PubChem CID 127002033) has the molecular formula C7H9ClN4O2 and a molecular weight of 216.63 g/mol. Its IUPAC name is N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide
PubChem CID127002033
Molecular FormulaC7H9ClN4O2
Molecular Weight216.63 g/mol
Exact Mass216.04
IUPAC NameN-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide
SMILESO=C(NC1COCC1Cl)c1cn[nH]n1
InChIInChI=1S/C7H9ClN4O2/c8-4-2-14-3-6(4)10-7(13)5-1-9-12-11-5/h1,4,6H,2-3H2,(H,10,13)(H,9,11,12)
InChIKeyHLSNAUNLJQNQQM-UHFFFAOYSA-N
XLogP-0.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.63
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
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-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide (CID 127002033) is N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide is O=C(NC1COCC1Cl)c1cn[nH]n1.
What is the InChIKey of N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide?
The InChIKey is HLSNAUNLJQNQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O2/c8-4-2-14-3-6(4)10-7(13)5-1-9-12-11-5/h1,4,6H,2-3H2,(H,10,13)(H,9,11,12).
What are the key properties of N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide?
N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide has a molecular weight of 216.63 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorooxolan-3-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 127002033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).