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

C7H5IN6O3S — CID 114574091

IUPAC2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H5IN6O3S/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)
InChIKeyKUOQHVNGHCSCMY-UHFFFAOYSA-N
MW380.13 g/mol
LogP-0.40
Rot. Bonds4

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

2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 114574091) has the molecular formula C7H5IN6O3S and a molecular weight of 380.13 g/mol. Its IUPAC name is 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
PubChem CID114574091
Molecular FormulaC7H5IN6O3S
Molecular Weight380.13 g/mol
Exact Mass379.92
IUPAC Name2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnnc1Sc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H5IN6O3S/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)
InChIKeyKUOQHVNGHCSCMY-UHFFFAOYSA-N
XLogP-0.40
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574085
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
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
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 114791103
2-[5-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]tetrazol-1-yl]acetic acid
CID 81131908
2-[5-(2-iodo-4-nitrophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 66093260
2-[5-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanyltetrazol-1-yl]acetic acid
CID 80512525
2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 114883022
4-(4-hydroxynaphthalen-1-yl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114581061
4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114585527

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid (CID 114574091) is 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1Sc1nc[nH]c(=O)c1I.
What is the InChIKey of 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
The InChIKey is KUOQHVNGHCSCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN6O3S/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-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid?
2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 380.13 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 114574091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).