N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H20FN5O2 — CID 16677276

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nc(C)n(CCNC(=O)C2ON=C(c3ccc(F)cc3)C2C)n1
InChIInChI=1S/C17H20FN5O2/c1-10-15(13-4-6-14(18)7-5-13)22-25-16(10)17(24)19-8-9-23-12(3)20-11(2)21-23/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)
InChIKeyKLBWSIDIAVXKJU-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.59
Rot. Bonds5

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 16677276) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID16677276
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nc(C)n(CCNC(=O)C2ON=C(c3ccc(F)cc3)C2C)n1
InChIInChI=1S/C17H20FN5O2/c1-10-15(13-4-6-14(18)7-5-13)22-25-16(10)17(24)19-8-9-23-12(3)20-11(2)21-23/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)
InChIKeyKLBWSIDIAVXKJU-UHFFFAOYSA-N
XLogP1.59
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 16677276) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nc(C)n(CCNC(=O)C2ON=C(c3ccc(F)cc3)C2C)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is KLBWSIDIAVXKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-10-15(13-4-6-14(18)7-5-13)22-25-16(10)17(24)19-8-9-23-12(3)20-11(2)21-23/h4-7,10,16H,8-9H2,1-3H3,(H,19,24).
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 16677276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).