N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide

C18H14ClN5O3 — CID 46268274

IUPACN-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc(=O)n2[nH]c(CN(C(=O)c3ccco3)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C18H14ClN5O3/c1-11-9-16(25)24-18(20-11)21-15(22-24)10-23(13-6-4-12(19)5-7-13)17(26)14-3-2-8-27-14/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyXUZBBKXOFFBRHE-UHFFFAOYSA-N
MW383.80 g/mol
LogP2.82
Rot. Bonds4

About N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide

N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide (PubChem CID 46268274) has the molecular formula C18H14ClN5O3 and a molecular weight of 383.80 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide
PubChem CID46268274
Molecular FormulaC18H14ClN5O3
Molecular Weight383.80 g/mol
Exact Mass383.08
IUPAC NameN-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc(=O)n2[nH]c(CN(C(=O)c3ccco3)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C18H14ClN5O3/c1-11-9-16(25)24-18(20-11)21-15(22-24)10-23(13-6-4-12(19)5-7-13)17(26)14-3-2-8-27-14/h2-9H,10H2,1H3,(H,20,21,22)
InChIKeyXUZBBKXOFFBRHE-UHFFFAOYSA-N
XLogP2.82
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.80
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide (CID 46268274) is N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide is Cc1cc(=O)n2[nH]c(CN(C(=O)c3ccco3)c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide?
The InChIKey is XUZBBKXOFFBRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3/c1-11-9-16(25)24-18(20-11)21-15(22-24)10-23(13-6-4-12(19)5-7-13)17(26)14-3-2-8-27-14/h2-9H,10H2,1H3,(H,20,21,22).
What are the key properties of N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide?
N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide has a molecular weight of 383.80 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 46268274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).