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

C13H10Br2N6OS — CID 135703470

IUPAC6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2C2CC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C13H10Br2N6OS/c14-6-3-8-11(9(15)4-6)16-10(17-12(8)22)5-23-13-18-19-20-21(13)7-1-2-7/h3-4,7H,1-2,5H2,(H,16,17,22)
InChIKeyYNJLHSHOZXPPQX-UHFFFAOYSA-N
MW458.14 g/mol
LogP3.06
Rot. Bonds4

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

6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135703470) has the molecular formula C13H10Br2N6OS and a molecular weight of 458.14 g/mol. Its IUPAC name is 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135703470
Molecular FormulaC13H10Br2N6OS
Molecular Weight458.14 g/mol
Exact Mass455.90
IUPAC Name6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2C2CC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C13H10Br2N6OS/c14-6-3-8-11(9(15)4-6)16-10(17-12(8)22)5-23-13-18-19-20-21(13)7-1-2-7/h3-4,7H,1-2,5H2,(H,16,17,22)
InChIKeyYNJLHSHOZXPPQX-UHFFFAOYSA-N
XLogP3.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.14
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135703470) is 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnnn2C2CC2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is YNJLHSHOZXPPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N6OS/c14-6-3-8-11(9(15)4-6)16-10(17-12(8)22)5-23-13-18-19-20-21(13)7-1-2-7/h3-4,7H,1-2,5H2,(H,16,17,22).
What are the key properties of 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 458.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135703470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).