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

C14H16N6O2S — CID 118411286

IUPAC1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1CSc1ccn(O)n1
InChIInChI=1S/C14H16N6O2S/c1-3-10-5-4-6-12(20-14(21)18(2)16-17-20)11(10)9-23-13-7-8-19(22)15-13/h4-8,22H,3,9H2,1-2H3
InChIKeyRZSTXVMDBHHZLE-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.25
Rot. Bonds5

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

1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118411286) has the molecular formula C14H16N6O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118411286
Molecular FormulaC14H16N6O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cccc(-n2nnn(C)c2=O)c1CSc1ccn(O)n1
InChIInChI=1S/C14H16N6O2S/c1-3-10-5-4-6-12(20-14(21)18(2)16-17-20)11(10)9-23-13-7-8-19(22)15-13/h4-8,22H,3,9H2,1-2H3
InChIKeyRZSTXVMDBHHZLE-UHFFFAOYSA-N
XLogP1.25
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.25
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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Related Compounds

1-[2-[(1-Hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 126515885
1-[3-Fluoro-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
CID 126515887
1-[3-Fluoro-2-[(1-methylpyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one
CID 129088388
1-[2-[[1-(4-Chlorophenyl)pyrazol-3-yl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 91933917
1-[2-[[4-(1-Ethylpyrazol-4-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118409256
1-Methyl-4-[3-methyl-2-[[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409258
1-Methyl-4-[3-methyl-2-[(2-methyl-4-pyrazol-1-ylphenyl)sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409260
1-[2-[[4-(3-Tert-butylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118409266
1-Methyl-4-[3-methyl-2-[[2-methyl-4-(1-propan-2-ylpyrazol-4-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409278
1-Methyl-4-[3-methyl-2-[[2-methyl-4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409279
1-[2-[[4-(4,5-Dimethylpyrazol-1-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118409281
1-Methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylpyrazol-1-yl)phenyl]sulfanylmethyl]phenyl]tetrazol-5-one
CID 118409282

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one (CID 118411286) is 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one is CCc1cccc(-n2nnn(C)c2=O)c1CSc1ccn(O)n1.
What is the InChIKey of 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RZSTXVMDBHHZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S/c1-3-10-5-4-6-12(20-14(21)18(2)16-17-20)11(10)9-23-13-7-8-19(22)15-13/h4-8,22H,3,9H2,1-2H3.
What are the key properties of 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 332.39 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118411286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).