3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol

C16H15F3N4O2S — CID 162561888

IUPAC3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol
SMILESCC(C)Sc1cc2nc(-n3cc(C4OC4O)cn3)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O2S/c1-7(2)26-12-4-11-10(3-9(12)16(17,18)19)21-15(22-11)23-6-8(5-20-23)13-14(24)25-13/h3-7,13-14,24H,1-2H3,(H,21,22)
InChIKeyQWOXBHYYLMBCME-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.66
Rot. Bonds4

About 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol

3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol (PubChem CID 162561888) has the molecular formula C16H15F3N4O2S and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol.

Molecular Properties

Compound Name3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol
PubChem CID162561888
Molecular FormulaC16H15F3N4O2S
Molecular Weight384.38 g/mol
Exact Mass384.09
IUPAC Name3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol
SMILESCC(C)Sc1cc2nc(-n3cc(C4OC4O)cn3)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C16H15F3N4O2S/c1-7(2)26-12-4-11-10(3-9(12)16(17,18)19)21-15(22-11)23-6-8(5-20-23)13-14(24)25-13/h3-7,13-14,24H,1-2H3,(H,21,22)
InChIKeyQWOXBHYYLMBCME-UHFFFAOYSA-N
XLogP3.66
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol?
The IUPAC name of 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol (CID 162561888) is 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol.
What is the SMILES notation for 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol?
The canonical SMILES for 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol is CC(C)Sc1cc2nc(-n3cc(C4OC4O)cn3)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol?
The InChIKey is QWOXBHYYLMBCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S/c1-7(2)26-12-4-11-10(3-9(12)16(17,18)19)21-15(22-11)23-6-8(5-20-23)13-14(24)25-13/h3-7,13-14,24H,1-2H3,(H,21,22).
What are the key properties of 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol?
3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol has a molecular weight of 384.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-propan-2-ylsulfanyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazol-4-yl]oxiran-2-ol is sourced from PubChem (CID 162561888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).