2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

C19H17N5OS2 — CID 135670686

IUPAC2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17N5OS2/c1-11(16-20-14-6-3-2-5-13(14)18(25)21-16)27-19-23-22-17(15-7-4-10-26-15)24(19)12-8-9-12/h2-7,10-12H,8-9H2,1H3,(H,20,21,25)
InChIKeyGPDFXYPDCCWPMJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.43
Rot. Bonds5

About 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one

2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 135670686) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID135670686
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESCC(Sc1nnc(-c2cccs2)n1C1CC1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17N5OS2/c1-11(16-20-14-6-3-2-5-13(14)18(25)21-16)27-19-23-22-17(15-7-4-10-26-15)24(19)12-8-9-12/h2-7,10-12H,8-9H2,1H3,(H,20,21,25)
InChIKeyGPDFXYPDCCWPMJ-UHFFFAOYSA-N
XLogP4.43
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one (CID 135670686) is 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is CC(Sc1nnc(-c2cccs2)n1C1CC1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is GPDFXYPDCCWPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-11(16-20-14-6-3-2-5-13(14)18(25)21-16)27-19-23-22-17(15-7-4-10-26-15)24(19)12-8-9-12/h2-7,10-12H,8-9H2,1H3,(H,20,21,25).
What are the key properties of 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 395.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135670686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).