1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole

C13H25N3 — CID 59088716

IUPAC1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole
SMILESCCC[C@@H](C(C)C)[C@H](CC)Cn1cncn1
InChIInChI=1S/C13H25N3/c1-5-7-13(11(3)4)12(6-2)8-16-10-14-9-15-16/h9-13H,5-8H2,1-4H3/t12-,13+/m1/s1
InChIKeyOHQYRSPUXNMXSM-OLZOCXBDSA-N
MW223.36 g/mol
LogP3.38
Rot. Bonds7

About 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole

1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole (PubChem CID 59088716) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole
PubChem CID59088716
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole
SMILESCCC[C@@H](C(C)C)[C@H](CC)Cn1cncn1
InChIInChI=1S/C13H25N3/c1-5-7-13(11(3)4)12(6-2)8-16-10-14-9-15-16/h9-13H,5-8H2,1-4H3/t12-,13+/m1/s1
InChIKeyOHQYRSPUXNMXSM-OLZOCXBDSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole?
The IUPAC name of 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole (CID 59088716) is 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole is CCC[C@@H](C(C)C)[C@H](CC)Cn1cncn1.
What is the InChIKey of 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole?
The InChIKey is OHQYRSPUXNMXSM-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H25N3/c1-5-7-13(11(3)4)12(6-2)8-16-10-14-9-15-16/h9-13H,5-8H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole?
1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole has a molecular weight of 223.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-ethyl-3-propan-2-ylhexyl]-1,2,4-triazole is sourced from PubChem (CID 59088716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).