N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C20H18FN5O2 — CID 50757498

IUPACN-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)nc3c(-c4ccc(F)cc4)n[nH]n3c2c1
InChIInChI=1S/C20H18FN5O2/c1-3-11(2)22-19(27)13-6-9-15-16(10-13)26-18(23-20(15)28)17(24-25-26)12-4-7-14(21)8-5-12/h4-11,25H,3H2,1-2H3,(H,22,27)
InChIKeyKNPCSGBUXAZAOD-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.91
Rot. Bonds4

About N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide

N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 50757498) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID50757498
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC NameN-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCCC(C)NC(=O)c1ccc2c(=O)nc3c(-c4ccc(F)cc4)n[nH]n3c2c1
InChIInChI=1S/C20H18FN5O2/c1-3-11(2)22-19(27)13-6-9-15-16(10-13)26-18(23-20(15)28)17(24-25-26)12-4-7-14(21)8-5-12/h4-11,25H,3H2,1-2H3,(H,22,27)
InChIKeyKNPCSGBUXAZAOD-UHFFFAOYSA-N
XLogP2.91
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 50757498) is N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)nc3c(-c4ccc(F)cc4)n[nH]n3c2c1.
What is the InChIKey of N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is KNPCSGBUXAZAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-3-11(2)22-19(27)13-6-9-15-16(10-13)26-18(23-20(15)28)17(24-25-26)12-4-7-14(21)8-5-12/h4-11,25H,3H2,1-2H3,(H,22,27).
What are the key properties of N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(4-fluorophenyl)-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50757498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).