N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide

C16H20N4O2 — CID 654312

IUPACN-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C16H20N4O2/c1-12(13-6-3-2-4-7-13)20-11-15(18-19-20)16(21)17-10-14-8-5-9-22-14/h2-4,6-7,11-12,14H,5,8-10H2,1H3,(H,17,21)
InChIKeyUAPKVWWIKJSBTD-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.80
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide

N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide (PubChem CID 654312) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide
PubChem CID654312
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide
SMILESCC(c1ccccc1)n1cc(C(=O)NCC2CCCO2)nn1
InChIInChI=1S/C16H20N4O2/c1-12(13-6-3-2-4-7-13)20-11-15(18-19-20)16(21)17-10-14-8-5-9-22-14/h2-4,6-7,11-12,14H,5,8-10H2,1H3,(H,17,21)
InChIKeyUAPKVWWIKJSBTD-UHFFFAOYSA-N
XLogP1.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
Ethyl 5-phenyl-1-[1-[3-[(2,2,2-trifluoroacetyl)amino]propyl]triazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 164614683
US10344025, Example 121
CID 118640338
US10344025, Example 119
CID 118640553
US10344025, Example 120
CID 118640554
US10344025, Example 165
CID 118640565
1-cyclopropyl-N-{1-[1-(2-fluorophenyl)ethyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219952
1-cyclopropyl-N-{1-[1-(4-fluorophenyl)propyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219961
1-cyclopropyl-N-{1-[1-(2-fluorophenyl)propyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132220039

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide (CID 654312) is N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide is CC(c1ccccc1)n1cc(C(=O)NCC2CCCO2)nn1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
The InChIKey is UAPKVWWIKJSBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12(13-6-3-2-4-7-13)20-11-15(18-19-20)16(21)17-10-14-8-5-9-22-14/h2-4,6-7,11-12,14H,5,8-10H2,1H3,(H,17,21).
What are the key properties of N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide?
N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-1-(1-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 654312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).