2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C18H15N5O2S — CID 135436116

IUPAC2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1
InChIInChI=1S/C18H15N5O2S/c1-2-9-23-16(14-8-5-10-25-14)21-22-18(23)26-11-15-19-13-7-4-3-6-12(13)17(24)20-15/h2-8,10H,1,9,11H2,(H,19,20,24)
InChIKeyGJQYXLWNXXXKHN-UHFFFAOYSA-N
MW365.42 g/mol
LogP3.25
Rot. Bonds6

About 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135436116) has the molecular formula C18H15N5O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135436116
Molecular FormulaC18H15N5O2S
Molecular Weight365.42 g/mol
Exact Mass365.09
IUPAC Name2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1
InChIInChI=1S/C18H15N5O2S/c1-2-9-23-16(14-8-5-10-25-14)21-22-18(23)26-11-15-19-13-7-4-3-6-12(13)17(24)20-15/h2-8,10H,1,9,11H2,(H,19,20,24)
InChIKeyGJQYXLWNXXXKHN-UHFFFAOYSA-N
XLogP3.25
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135436116) is 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is GJQYXLWNXXXKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2S/c1-2-9-23-16(14-8-5-10-25-14)21-22-18(23)26-11-15-19-13-7-4-3-6-12(13)17(24)20-15/h2-8,10H,1,9,11H2,(H,19,20,24).
What are the key properties of 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 365.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135436116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).