[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate

C19H15N5O3 — CID 135930529

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H15N5O3/c1-12(17-22-16-5-3-2-4-15(16)18(25)23-17)27-19(26)13-6-8-14(9-7-13)24-11-20-10-21-24/h2-12H,1H3,(H,22,23,25)/t12-/m0/s1
InChIKeyINWJLIWFIWLRRX-LBPRGKRZSA-N
MW361.36 g/mol
LogP2.42
Rot. Bonds4

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 135930529) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID135930529
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)cc1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H15N5O3/c1-12(17-22-16-5-3-2-4-15(16)18(25)23-17)27-19(26)13-6-8-14(9-7-13)24-11-20-10-21-24/h2-12H,1H3,(H,22,23,25)/t12-/m0/s1
InChIKeyINWJLIWFIWLRRX-LBPRGKRZSA-N
XLogP2.42
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate with MolForge

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 135780900
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(dimethylamino)benzoate
CID 136833624
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(2-methylpropyl)benzoate
CID 135739614
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] pyridine-2-carboxylate
CID 135583374
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 135745596
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 135720313
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 135907225

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 135930529) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate is C[C@H](OC(=O)c1ccc(-n2cncn2)cc1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is INWJLIWFIWLRRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15N5O3/c1-12(17-22-16-5-3-2-4-15(16)18(25)23-17)27-19(26)13-6-8-14(9-7-13)24-11-20-10-21-24/h2-12H,1H3,(H,22,23,25)/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 361.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 135930529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).