7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C20H16ClN5OS — CID 75398757

IUPAC7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ncn(-c3ccccc3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H16ClN5OS/c1-2-10-25-19(27)16-9-8-14(21)11-17(16)23-20(25)28-12-18-22-13-26(24-18)15-6-4-3-5-7-15/h2-9,11,13H,1,10,12H2
InChIKeyZNLGMGXYNOTWGP-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.11
Rot. Bonds6

About 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 75398757) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID75398757
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2ncn(-c3ccccc3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C20H16ClN5OS/c1-2-10-25-19(27)16-9-8-14(21)11-17(16)23-20(25)28-12-18-22-13-26(24-18)15-6-4-3-5-7-15/h2-9,11,13H,1,10,12H2
InChIKeyZNLGMGXYNOTWGP-UHFFFAOYSA-N
XLogP4.11
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.11
H-Bond Donors ≤ 50
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 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 75398757) is 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2ncn(-c3ccccc3)n2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is ZNLGMGXYNOTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-2-10-25-19(27)16-9-8-14(21)11-17(16)23-20(25)28-12-18-22-13-26(24-18)15-6-4-3-5-7-15/h2-9,11,13H,1,10,12H2.
What are the key properties of 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 409.90 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 75398757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).