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

C12H12N6O2S — CID 126515891

IUPAC1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccccc2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H12N6O2S/c1-16-12(19)18(15-14-16)10-5-3-2-4-9(10)8-21-11-6-7-17(20)13-11/h2-7,20H,8H2,1H3
InChIKeyVTQPLAVOGHAIJT-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.69
Rot. Bonds4

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

1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 126515891) has the molecular formula C12H12N6O2S and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID126515891
Molecular FormulaC12H12N6O2S
Molecular Weight304.34 g/mol
Exact Mass304.07
IUPAC Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2ccccc2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H12N6O2S/c1-16-12(19)18(15-14-16)10-5-3-2-4-9(10)8-21-11-6-7-17(20)13-11/h2-7,20H,8H2,1H3
InChIKeyVTQPLAVOGHAIJT-UHFFFAOYSA-N
XLogP0.69
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (CID 126515891) is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2ccccc2CSc2ccn(O)n2)c1=O.
What is the InChIKey of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is VTQPLAVOGHAIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2S/c1-16-12(19)18(15-14-16)10-5-3-2-4-9(10)8-21-11-6-7-17(20)13-11/h2-7,20H,8H2,1H3.
What are the key properties of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 304.34 g/mol, XLogP of 0.69, 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]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126515891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).