5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole

C13H17N3O2 — CID 126432568

IUPAC5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole
SMILESCCO[C@@H](C)c1ccc(-c2nc(OC)n[nH]2)cc1
InChIInChI=1S/C13H17N3O2/c1-4-18-9(2)10-5-7-11(8-6-10)12-14-13(17-3)16-15-12/h5-9H,4H2,1-3H3,(H,14,15,16)/t9-/m0/s1
InChIKeyOIFPKFQCNOTDRJ-VIFPVBQESA-N
MW247.30 g/mol
LogP2.58
Rot. Bonds5

About 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole

5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole (PubChem CID 126432568) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole
PubChem CID126432568
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole
SMILESCCO[C@@H](C)c1ccc(-c2nc(OC)n[nH]2)cc1
InChIInChI=1S/C13H17N3O2/c1-4-18-9(2)10-5-7-11(8-6-10)12-14-13(17-3)16-15-12/h5-9H,4H2,1-3H3,(H,14,15,16)/t9-/m0/s1
InChIKeyOIFPKFQCNOTDRJ-VIFPVBQESA-N
XLogP2.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole?
The IUPAC name of 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole (CID 126432568) is 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole.
What is the SMILES notation for 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole?
The canonical SMILES for 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole is CCO[C@@H](C)c1ccc(-c2nc(OC)n[nH]2)cc1.
What is the InChIKey of 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole?
The InChIKey is OIFPKFQCNOTDRJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-18-9(2)10-5-7-11(8-6-10)12-14-13(17-3)16-15-12/h5-9H,4H2,1-3H3,(H,14,15,16)/t9-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole?
5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole has a molecular weight of 247.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-ethoxyethyl]phenyl]-3-methoxy-1H-1,2,4-triazole is sourced from PubChem (CID 126432568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).