2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol

C16H14F3N3O2S — CID 71749087

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol
SMILESCc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKeyKLUQLARNZLTQBV-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.21
Rot. Bonds5

About 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol (PubChem CID 71749087) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol
PubChem CID71749087
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol
SMILESCc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKeyKLUQLARNZLTQBV-UHFFFAOYSA-N
XLogP4.21
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol (CID 71749087) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol is Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccc(O)cc2[nH]1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol?
The InChIKey is KLUQLARNZLTQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22).
What are the key properties of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol has a molecular weight of 369.37 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 71749087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).