N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide

C15H17FN4O2 — CID 164640866

IUPACN-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide
SMILESCC1(C)C[C@H](NC(=O)c2cnnn2-c2cccc(F)c2)CO1
InChIInChI=1S/C15H17FN4O2/c1-15(2)7-11(9-22-15)18-14(21)13-8-17-19-20(13)12-5-3-4-10(16)6-12/h3-6,8,11H,7,9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyGBJCLUUIWZOZOP-NSHDSACASA-N
MW304.32 g/mol
LogP1.70
Rot. Bonds3

About N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide

N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide (PubChem CID 164640866) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide
PubChem CID164640866
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC NameN-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide
SMILESCC1(C)C[C@H](NC(=O)c2cnnn2-c2cccc(F)c2)CO1
InChIInChI=1S/C15H17FN4O2/c1-15(2)7-11(9-22-15)18-14(21)13-8-17-19-20(13)12-5-3-4-10(16)6-12/h3-6,8,11H,7,9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyGBJCLUUIWZOZOP-NSHDSACASA-N
XLogP1.70
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide (CID 164640866) is N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide is CC1(C)C[C@H](NC(=O)c2cnnn2-c2cccc(F)c2)CO1.
What is the InChIKey of N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide?
The InChIKey is GBJCLUUIWZOZOP-NSHDSACASA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-15(2)7-11(9-22-15)18-14(21)13-8-17-19-20(13)12-5-3-4-10(16)6-12/h3-6,8,11H,7,9H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide?
N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5,5-dimethyloxolan-3-yl]-3-(3-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 164640866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).