2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one

C17H20N6O — CID 136727620

IUPAC2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCN2CCC[C@@H]2Cn2cncn2)nc2ccccc12
InChIInChI=1S/C17H20N6O/c24-17-14-5-1-2-6-15(14)20-16(21-17)7-9-22-8-3-4-13(22)10-23-12-18-11-19-23/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21,24)/t13-/m1/s1
InChIKeyDDLDSNXSJJYLDS-CYBMUJFWSA-N
MW324.39 g/mol
LogP1.22
Rot. Bonds5

About 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one

2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 136727620) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID136727620
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCN2CCC[C@@H]2Cn2cncn2)nc2ccccc12
InChIInChI=1S/C17H20N6O/c24-17-14-5-1-2-6-15(14)20-16(21-17)7-9-22-8-3-4-13(22)10-23-12-18-11-19-23/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21,24)/t13-/m1/s1
InChIKeyDDLDSNXSJJYLDS-CYBMUJFWSA-N
XLogP1.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

1-[[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95305742
2-[(1R)-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136727623
2-[2-[3-(methylamino)piperidin-1-yl]ethyl]-3H-quinazolin-4-one;hydrochloride
CID 137136922
2-[2-[(2R)-2-methylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 137078251
2-thiophen-3-yl-4-[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline
CID 75370030
2-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136733737
3-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethyl]imidazolidine-2,4-dione
CID 95609927
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
CID 136899036
2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136895970
2-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95321635
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-benzyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95290139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one (CID 136727620) is 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is O=c1[nH]c(CCN2CCC[C@@H]2Cn2cncn2)nc2ccccc12.
What is the InChIKey of 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is DDLDSNXSJJYLDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N6O/c24-17-14-5-1-2-6-15(14)20-16(21-17)7-9-22-8-3-4-13(22)10-23-12-18-11-19-23/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21,24)/t13-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 324.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136727620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).