N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

C21H20N6O3S — CID 135640936

IUPACN-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccco1
InChIInChI=1S/C21H20N6O3S/c1-3-10-27-18(13(2)22-20(29)16-9-6-11-30-16)25-26-21(27)31-12-17-23-15-8-5-4-7-14(15)19(28)24-17/h3-9,11,13H,1,10,12H2,2H3,(H,22,29)(H,23,24,28)
InChIKeyLJQKKEMSGXMHCG-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.08
Rot. Bonds8

About N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (PubChem CID 135640936) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
PubChem CID135640936
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccco1
InChIInChI=1S/C21H20N6O3S/c1-3-10-27-18(13(2)22-20(29)16-9-6-11-30-16)25-26-21(27)31-12-17-23-15-8-5-4-7-14(15)19(28)24-17/h3-9,11,13H,1,10,12H2,2H3,(H,22,29)(H,23,24,28)
InChIKeyLJQKKEMSGXMHCG-UHFFFAOYSA-N
XLogP3.08
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135425403
N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 135425413
N-[(1S)-1-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 51894695
2-fluoro-N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135425400
2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135879026
N-[(1R)-1-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 39819255
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126359558
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135631912
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 5234714
N-[(1S)-1-[5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40989449
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126336815
2-[[5-[(furan-2-carbonylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945395

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (CID 135640936) is N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccco1.
What is the InChIKey of N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The InChIKey is LJQKKEMSGXMHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-3-10-27-18(13(2)22-20(29)16-9-6-11-30-16)25-26-21(27)31-12-17-23-15-8-5-4-7-14(15)19(28)24-17/h3-9,11,13H,1,10,12H2,2H3,(H,22,29)(H,23,24,28).
What are the key properties of N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 436.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 135640936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).