6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

C17H15Br2N5OS — CID 135670732

IUPAC6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(C3CC3)n2C2CC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C17H15Br2N5OS/c18-9-5-11-14(12(19)6-9)20-13(21-16(11)25)7-26-17-23-22-15(8-1-2-8)24(17)10-3-4-10/h5-6,8,10H,1-4,7H2,(H,20,21,25)
InChIKeyCNFRWQFNTDUIJQ-UHFFFAOYSA-N
MW497.22 g/mol
LogP4.54
Rot. Bonds5

About 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135670732) has the molecular formula C17H15Br2N5OS and a molecular weight of 497.22 g/mol. Its IUPAC name is 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135670732
Molecular FormulaC17H15Br2N5OS
Molecular Weight497.22 g/mol
Exact Mass494.94
IUPAC Name6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc(C3CC3)n2C2CC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C17H15Br2N5OS/c18-9-5-11-14(12(19)6-9)20-13(21-16(11)25)7-26-17-23-22-15(8-1-2-8)24(17)10-3-4-10/h5-6,8,10H,1-4,7H2,(H,20,21,25)
InChIKeyCNFRWQFNTDUIJQ-UHFFFAOYSA-N
XLogP4.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135670732) is 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc(C3CC3)n2C2CC2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is CNFRWQFNTDUIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2N5OS/c18-9-5-11-14(12(19)6-9)20-13(21-16(11)25)7-26-17-23-22-15(8-1-2-8)24(17)10-3-4-10/h5-6,8,10H,1-4,7H2,(H,20,21,25).
What are the key properties of 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 497.22 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135670732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).