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

C22H16ClN5O2S — CID 135402198

IUPAC2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H16ClN5O2S/c1-2-9-28-20(18-11-13-10-14(23)7-8-17(13)30-18)26-27-22(28)31-12-19-24-16-6-4-3-5-15(16)21(29)25-19/h2-8,10-11H,1,9,12H2,(H,24,25,29)
InChIKeyGVEJYMKBBLLBFM-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.06
Rot. Bonds6

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

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135402198) has the molecular formula C22H16ClN5O2S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135402198
Molecular FormulaC22H16ClN5O2S
Molecular Weight449.92 g/mol
Exact Mass449.07
IUPAC Name2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H16ClN5O2S/c1-2-9-28-20(18-11-13-10-14(23)7-8-17(13)30-18)26-27-22(28)31-12-19-24-16-6-4-3-5-15(16)21(29)25-19/h2-8,10-11H,1,9,12H2,(H,24,25,29)
InChIKeyGVEJYMKBBLLBFM-UHFFFAOYSA-N
XLogP5.06
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.06
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-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135402198) is 2-[[5-(5-chloro-1-benzofuran-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-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(5-chloro-1-benzofuran-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-c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is GVEJYMKBBLLBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O2S/c1-2-9-28-20(18-11-13-10-14(23)7-8-17(13)30-18)26-27-22(28)31-12-19-24-16-6-4-3-5-15(16)21(29)25-19/h2-8,10-11H,1,9,12H2,(H,24,25,29).
What are the key properties of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 449.92 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135402198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).