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

C15H13Br2N5OS — CID 135550200

IUPAC6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1nnc(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)n1C1CC1
InChIInChI=1S/C15H13Br2N5OS/c1-7-20-21-15(22(7)9-2-3-9)24-6-12-18-13-10(14(23)19-12)4-8(16)5-11(13)17/h4-5,9H,2-3,6H2,1H3,(H,18,19,23)
InChIKeyVSPUBCMNYCVJCT-UHFFFAOYSA-N
MW471.18 g/mol
LogP3.98
Rot. Bonds4

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

6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135550200) has the molecular formula C15H13Br2N5OS and a molecular weight of 471.18 g/mol. Its IUPAC name is 6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135550200
Molecular FormulaC15H13Br2N5OS
Molecular Weight471.18 g/mol
Exact Mass468.92
IUPAC Name6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1nnc(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)n1C1CC1
InChIInChI=1S/C15H13Br2N5OS/c1-7-20-21-15(22(7)9-2-3-9)24-6-12-18-13-10(14(23)19-12)4-8(16)5-11(13)17/h4-5,9H,2-3,6H2,1H3,(H,18,19,23)
InChIKeyVSPUBCMNYCVJCT-UHFFFAOYSA-N
XLogP3.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.18
LogP ≤ 53.98
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-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135550200) is 6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is Cc1nnc(SCc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)n1C1CC1.
What is the InChIKey of 6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is VSPUBCMNYCVJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N5OS/c1-7-20-21-15(22(7)9-2-3-9)24-6-12-18-13-10(14(23)19-12)4-8(16)5-11(13)17/h4-5,9H,2-3,6H2,1H3,(H,18,19,23).
What are the key properties of 6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 471.18 g/mol, XLogP of 3.98, 4 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-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135550200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).