2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid

C7H5BrN6O3S — CID 114574085

IUPAC2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H5BrN6O3S/c8-4-5(17)9-2-10-6(4)18-7-11-12-13-14(7)1-3(15)16/h2H,1H2,(H,15,16)(H,9,10,17)
InChIKeyDYJMIPVWVINPDM-UHFFFAOYSA-N
MW333.13 g/mol
LogP-0.25
Rot. Bonds4

About 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid

2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 114574085) has the molecular formula C7H5BrN6O3S and a molecular weight of 333.13 g/mol. Its IUPAC name is 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
PubChem CID114574085
Molecular FormulaC7H5BrN6O3S
Molecular Weight333.13 g/mol
Exact Mass331.93
IUPAC Name2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1Sc1nc[nH]c(=O)c1Br
InChIInChI=1S/C7H5BrN6O3S/c8-4-5(17)9-2-10-6(4)18-7-11-12-13-14(7)1-3(15)16/h2H,1H2,(H,15,16)(H,9,10,17)
InChIKeyDYJMIPVWVINPDM-UHFFFAOYSA-N
XLogP-0.25
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574091
2-(5-methylsulfanyltetrazol-1-yl)acetic acid
CID 20670743
2-[5-[(3-methylsulfonyl-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114598465
2-[5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 107059289
2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 114883022
2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 81131908
2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
CID 80512525
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
5-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)-1H-pyrimidin-6-one
CID 114790965
4-(4-amino-2,6-difluorophenyl)sulfanyl-5-bromo-1H-pyrimidin-6-one
CID 114585557
5-bromo-4-quinazolin-4-ylsulfanyl-1H-pyrimidin-6-one
CID 114791119

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid (CID 114574085) is 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1Sc1nc[nH]c(=O)c1Br.
What is the InChIKey of 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is DYJMIPVWVINPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN6O3S/c8-4-5(17)9-2-10-6(4)18-7-11-12-13-14(7)1-3(15)16/h2H,1H2,(H,15,16)(H,9,10,17).
What are the key properties of 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 333.13 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 114574085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).