1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one

C12H11IN6O2S — CID 118411282

IUPAC1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(I)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H11IN6O2S/c1-17-12(20)19(16-15-17)10-4-2-3-9(13)8(10)7-22-11-5-6-18(21)14-11/h2-6,21H,7H2,1H3
InChIKeyUPGAPVOTPFMRSF-UHFFFAOYSA-N
MW430.23 g/mol
LogP1.30
Rot. Bonds4

About 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one

1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one (PubChem CID 118411282) has the molecular formula C12H11IN6O2S and a molecular weight of 430.23 g/mol. Its IUPAC name is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one
PubChem CID118411282
Molecular FormulaC12H11IN6O2S
Molecular Weight430.23 g/mol
Exact Mass429.97
IUPAC Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(I)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H11IN6O2S/c1-17-12(20)19(16-15-17)10-4-2-3-9(13)8(10)7-22-11-5-6-18(21)14-11/h2-6,21H,7H2,1H3
InChIKeyUPGAPVOTPFMRSF-UHFFFAOYSA-N
XLogP1.30
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one (CID 118411282) is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(I)c2CSc2ccn(O)n2)c1=O.
What is the InChIKey of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one?
The InChIKey is UPGAPVOTPFMRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN6O2S/c1-17-12(20)19(16-15-17)10-4-2-3-9(13)8(10)7-22-11-5-6-18(21)14-11/h2-6,21H,7H2,1H3.
What are the key properties of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one?
1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one has a molecular weight of 430.23 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-iodophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118411282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).