N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C12H10ClN5O2 — CID 3271396

IUPACN-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1CC(C(=O)Nc2cccc(Cl)c2)n2ncnc2N1
InChIInChI=1S/C12H10ClN5O2/c13-7-2-1-3-8(4-7)16-11(20)9-5-10(19)17-12-14-6-15-18(9)12/h1-4,6,9H,5H2,(H,16,20)(H,14,15,17,19)
InChIKeyNWBLLQJYTIBDGU-UHFFFAOYSA-N
MW291.70 g/mol
LogP1.45
Rot. Bonds2

About N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 3271396) has the molecular formula C12H10ClN5O2 and a molecular weight of 291.70 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID3271396
Molecular FormulaC12H10ClN5O2
Molecular Weight291.70 g/mol
Exact Mass291.05
IUPAC NameN-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESO=C1CC(C(=O)Nc2cccc(Cl)c2)n2ncnc2N1
InChIInChI=1S/C12H10ClN5O2/c13-7-2-1-3-8(4-7)16-11(20)9-5-10(19)17-12-14-6-15-18(9)12/h1-4,6,9H,5H2,(H,16,20)(H,14,15,17,19)
InChIKeyNWBLLQJYTIBDGU-UHFFFAOYSA-N
XLogP1.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 3271396) is N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is O=C1CC(C(=O)Nc2cccc(Cl)c2)n2ncnc2N1.
What is the InChIKey of N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is NWBLLQJYTIBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2/c13-7-2-1-3-8(4-7)16-11(20)9-5-10(19)17-12-14-6-15-18(9)12/h1-4,6,9H,5H2,(H,16,20)(H,14,15,17,19).
What are the key properties of N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 291.70 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 3271396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).