N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide

C17H22N4O2 — CID 164638077

IUPACN-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)N[C@H]2CCOC2(C)C)nn1-c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-4-14-19-15(20-21(14)12-8-6-5-7-9-12)16(22)18-13-10-11-23-17(13,2)3/h5-9,13H,4,10-11H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyTVZPIJYNAZUZSS-ZDUSSCGKSA-N
MW314.39 g/mol
LogP2.13
Rot. Bonds4

About N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide

N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide (PubChem CID 164638077) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide
PubChem CID164638077
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide
SMILESCCc1nc(C(=O)N[C@H]2CCOC2(C)C)nn1-c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-4-14-19-15(20-21(14)12-8-6-5-7-9-12)16(22)18-13-10-11-23-17(13,2)3/h5-9,13H,4,10-11H2,1-3H3,(H,18,22)/t13-/m0/s1
InChIKeyTVZPIJYNAZUZSS-ZDUSSCGKSA-N
XLogP2.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide (CID 164638077) is N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide is CCc1nc(C(=O)N[C@H]2CCOC2(C)C)nn1-c1ccccc1.
What is the InChIKey of N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide?
The InChIKey is TVZPIJYNAZUZSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-14-19-15(20-21(14)12-8-6-5-7-9-12)16(22)18-13-10-11-23-17(13,2)3/h5-9,13H,4,10-11H2,1-3H3,(H,18,22)/t13-/m0/s1.
What are the key properties of N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide?
N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164638077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).