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

C15H16N6O2S — CID 126515886

IUPAC1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C15H16N6O2S/c1-19-15(22)21(18-17-19)13-4-2-3-11(10-5-6-10)12(13)9-24-14-7-8-20(23)16-14/h2-4,7-8,10,23H,5-6,9H2,1H3
InChIKeyAVYBOUFUHDKCKQ-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.57
Rot. Bonds5

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

1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 126515886) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID126515886
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C15H16N6O2S/c1-19-15(22)21(18-17-19)13-4-2-3-11(10-5-6-10)12(13)9-24-14-7-8-20(23)16-14/h2-4,7-8,10,23H,5-6,9H2,1H3
InChIKeyAVYBOUFUHDKCKQ-UHFFFAOYSA-N
XLogP1.57
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.57
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-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (CID 126515886) is 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C3CC3)c2CSc2ccn(O)n2)c1=O.
What is the InChIKey of 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is AVYBOUFUHDKCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-19-15(22)21(18-17-19)13-4-2-3-11(10-5-6-10)12(13)9-24-14-7-8-20(23)16-14/h2-4,7-8,10,23H,5-6,9H2,1H3.
What are the key properties of 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 344.40 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126515886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).