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

C15H14Br2N6OS — CID 135697597

IUPAC6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2C2CCCC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C15H14Br2N6OS/c16-8-5-10-13(11(17)6-8)18-12(19-14(10)24)7-25-15-20-21-22-23(15)9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H,18,19,24)
InChIKeyIZEFLRQPHKUEPX-UHFFFAOYSA-N
MW486.19 g/mol
LogP3.84
Rot. Bonds4

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

6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135697597) has the molecular formula C15H14Br2N6OS and a molecular weight of 486.19 g/mol. Its IUPAC name is 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135697597
Molecular FormulaC15H14Br2N6OS
Molecular Weight486.19 g/mol
Exact Mass483.93
IUPAC Name6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnnn2C2CCCC2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C15H14Br2N6OS/c16-8-5-10-13(11(17)6-8)18-12(19-14(10)24)7-25-15-20-21-22-23(15)9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H,18,19,24)
InChIKeyIZEFLRQPHKUEPX-UHFFFAOYSA-N
XLogP3.84
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.19
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 135819585
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CID 136165737
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CID 135670732
CID 135670732
CID 135703470
CID 135703470
CID 135706189
CID 135706189
CID 24470957
CID 24470957
CID 24478440
CID 24478440
CID 33770437
CID 33770437
CID 55392094
CID 55392094
CID 133863220
CID 133863220
CID 135519687
CID 135519687
CID 135550200
CID 135550200

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135697597) is 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnnn2C2CCCC2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is IZEFLRQPHKUEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N6OS/c16-8-5-10-13(11(17)6-8)18-12(19-14(10)24)7-25-15-20-21-22-23(15)9-3-1-2-4-9/h5-6,9H,1-4,7H2,(H,18,19,24).
What are the key properties of 6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 486.19 g/mol, XLogP of 3.84, 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-cyclopentyltetrazol-5-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135697597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).