N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide

C11H20N4O — CID 2174348

IUPACN-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)c1ncn[nH]1
InChIInChI=1S/C11H20N4O/c1-3-5-6-9(4-2)7-12-11(16)10-13-8-14-15-10/h8-9H,3-7H2,1-2H3,(H,12,16)(H,13,14,15)/t9-/m0/s1
InChIKeyALUJDKSOXSVEFQ-VIFPVBQESA-N
MW224.31 g/mol
LogP1.75
Rot. Bonds7

About N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide

N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2174348) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID2174348
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC NameN-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCC[C@H](CC)CNC(=O)c1ncn[nH]1
InChIInChI=1S/C11H20N4O/c1-3-5-6-9(4-2)7-12-11(16)10-13-8-14-15-10/h8-9H,3-7H2,1-2H3,(H,12,16)(H,13,14,15)/t9-/m0/s1
InChIKeyALUJDKSOXSVEFQ-VIFPVBQESA-N
XLogP1.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide (CID 2174348) is N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide is CCCC[C@H](CC)CNC(=O)c1ncn[nH]1.
What is the InChIKey of N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ALUJDKSOXSVEFQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20N4O/c1-3-5-6-9(4-2)7-12-11(16)10-13-8-14-15-10/h8-9H,3-7H2,1-2H3,(H,12,16)(H,13,14,15)/t9-/m0/s1.
What are the key properties of N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide?
N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 224.31 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethylhexyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2174348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).