1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide

C15H13F3N6O2 — CID 124731016

IUPAC1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1cn([C@@H]2CCOC2)nn1
InChIInChI=1S/C15H13F3N6O2/c16-15(17,18)8-1-2-10-11(5-8)20-14(19-10)21-13(25)12-6-24(23-22-12)9-3-4-26-7-9/h1-2,5-6,9H,3-4,7H2,(H2,19,20,21,25)/t9-/m1/s1
InChIKeyIKYOOXRAZRNQQH-SECBINFHSA-N
MW366.30 g/mol
LogP2.39
Rot. Bonds3

About 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide

1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide (PubChem CID 124731016) has the molecular formula C15H13F3N6O2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide
PubChem CID124731016
Molecular FormulaC15H13F3N6O2
Molecular Weight366.30 g/mol
Exact Mass366.11
IUPAC Name1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1cn([C@@H]2CCOC2)nn1
InChIInChI=1S/C15H13F3N6O2/c16-15(17,18)8-1-2-10-11(5-8)20-14(19-10)21-13(25)12-6-24(23-22-12)9-3-4-26-7-9/h1-2,5-6,9H,3-4,7H2,(H2,19,20,21,25)/t9-/m1/s1
InChIKeyIKYOOXRAZRNQQH-SECBINFHSA-N
XLogP2.39
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide?
The IUPAC name of 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide (CID 124731016) is 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide is O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1cn([C@@H]2CCOC2)nn1.
What is the InChIKey of 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide?
The InChIKey is IKYOOXRAZRNQQH-SECBINFHSA-N. The full InChI is InChI=1S/C15H13F3N6O2/c16-15(17,18)8-1-2-10-11(5-8)20-14(19-10)21-13(25)12-6-24(23-22-12)9-3-4-26-7-9/h1-2,5-6,9H,3-4,7H2,(H2,19,20,21,25)/t9-/m1/s1.
What are the key properties of 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide?
1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide has a molecular weight of 366.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-oxolan-3-yl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 124731016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).