trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol

C18H20FN5O — CID 157014457

IUPACtrans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol
SMILESCc1nc(-c2cc(-c3ccccc3F)n[nH]2)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C18H20FN5O/c1-11-20-18(24(23-11)16-8-4-5-9-17(16)25)15-10-14(21-22-15)12-6-2-3-7-13(12)19/h2-3,6-7,10,16-17,25H,4-5,8-9H2,1H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyUVSUOQPQRCTBKQ-IAGOWNOFSA-N
MW341.39 g/mol
LogP3.26
Rot. Bonds3

About trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol (PubChem CID 157014457) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol
PubChem CID157014457
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Nametrans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol
SMILESCc1nc(-c2cc(-c3ccccc3F)n[nH]2)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C18H20FN5O/c1-11-20-18(24(23-11)16-8-4-5-9-17(16)25)15-10-14(21-22-15)12-6-2-3-7-13(12)19/h2-3,6-7,10,16-17,25H,4-5,8-9H2,1H3,(H,21,22)/t16-,17-/m1/s1
InChIKeyUVSUOQPQRCTBKQ-IAGOWNOFSA-N
XLogP3.26
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol (CID 157014457) is trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol is Cc1nc(-c2cc(-c3ccccc3F)n[nH]2)n([C@@H]2CCCC[C@H]2O)n1.
What is the InChIKey of trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The InChIKey is UVSUOQPQRCTBKQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-11-20-18(24(23-11)16-8-4-5-9-17(16)25)15-10-14(21-22-15)12-6-2-3-7-13(12)19/h2-3,6-7,10,16-17,25H,4-5,8-9H2,1H3,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol has a molecular weight of 341.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-3-methyl-1,2,4-triazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 157014457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).