N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide

C7H5ClN6O — CID 116795222

IUPACN-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccnc(Cl)n1)c1cn[nH]n1
InChIInChI=1S/C7H5ClN6O/c8-7-9-2-1-5(12-7)11-6(15)4-3-10-14-13-4/h1-3H,(H,10,13,14)(H,9,11,12,15)
InChIKeyNVDOUXZUFFSMJJ-UHFFFAOYSA-N
MW224.61 g/mol
LogP0.50
Rot. Bonds2

About N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide

N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide (PubChem CID 116795222) has the molecular formula C7H5ClN6O and a molecular weight of 224.61 g/mol. Its IUPAC name is N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide
PubChem CID116795222
Molecular FormulaC7H5ClN6O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC NameN-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1ccnc(Cl)n1)c1cn[nH]n1
InChIInChI=1S/C7H5ClN6O/c8-7-9-2-1-5(12-7)11-6(15)4-3-10-14-13-4/h1-3H,(H,10,13,14)(H,9,11,12,15)
InChIKeyNVDOUXZUFFSMJJ-UHFFFAOYSA-N
XLogP0.50
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide (CID 116795222) is N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide is O=C(Nc1ccnc(Cl)n1)c1cn[nH]n1.
What is the InChIKey of N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide?
The InChIKey is NVDOUXZUFFSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN6O/c8-7-9-2-1-5(12-7)11-6(15)4-3-10-14-13-4/h1-3H,(H,10,13,14)(H,9,11,12,15).
What are the key properties of N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide?
N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide has a molecular weight of 224.61 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 116795222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).