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

C13H11F3N6O2S — CID 126515885

IUPAC1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C13H11F3N6O2S/c1-20-12(23)22(19-18-20)10-4-2-3-9(13(14,15)16)8(10)7-25-11-5-6-21(24)17-11/h2-6,24H,7H2,1H3
InChIKeyFALIOLGZTVXHMT-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.71
Rot. Bonds4

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

1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 126515885) has the molecular formula C13H11F3N6O2S and a molecular weight of 372.33 g/mol. Its IUPAC name is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID126515885
Molecular FormulaC13H11F3N6O2S
Molecular Weight372.33 g/mol
Exact Mass372.06
IUPAC Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C(F)(F)F)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C13H11F3N6O2S/c1-20-12(23)22(19-18-20)10-4-2-3-9(13(14,15)16)8(10)7-25-11-5-6-21(24)17-11/h2-6,24H,7H2,1H3
InChIKeyFALIOLGZTVXHMT-UHFFFAOYSA-N
XLogP1.71
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.71
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]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one (CID 126515885) is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C(F)(F)F)c2CSc2ccn(O)n2)c1=O.
What is the InChIKey of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is FALIOLGZTVXHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N6O2S/c1-20-12(23)22(19-18-20)10-4-2-3-9(13(14,15)16)8(10)7-25-11-5-6-21(24)17-11/h2-6,24H,7H2,1H3.
What are the key properties of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 372.33 g/mol, XLogP of 1.71, 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-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126515885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).