2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol

C18H26N4O2 — CID 164635294

IUPAC2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCOc1ccc(Cc2nc([C@H](C)N3CCCC3)n(CCO)n2)cc1
InChIInChI=1S/C18H26N4O2/c1-14(21-9-3-4-10-21)18-19-17(20-22(18)11-12-23)13-15-5-7-16(24-2)8-6-15/h5-8,14,23H,3-4,9-13H2,1-2H3/t14-/m0/s1
InChIKeyNZNHICHVKCHFHN-AWEZNQCLSA-N
MW330.43 g/mol
LogP2.03
Rot. Bonds7

About 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol

2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 164635294) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID164635294
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol
SMILESCOc1ccc(Cc2nc([C@H](C)N3CCCC3)n(CCO)n2)cc1
InChIInChI=1S/C18H26N4O2/c1-14(21-9-3-4-10-21)18-19-17(20-22(18)11-12-23)13-15-5-7-16(24-2)8-6-15/h5-8,14,23H,3-4,9-13H2,1-2H3/t14-/m0/s1
InChIKeyNZNHICHVKCHFHN-AWEZNQCLSA-N
XLogP2.03
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol (CID 164635294) is 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol is COc1ccc(Cc2nc([C@H](C)N3CCCC3)n(CCO)n2)cc1.
What is the InChIKey of 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is NZNHICHVKCHFHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-14(21-9-3-4-10-21)18-19-17(20-22(18)11-12-23)13-15-5-7-16(24-2)8-6-15/h5-8,14,23H,3-4,9-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol?
2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 330.43 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methoxyphenyl)methyl]-5-[(1S)-1-pyrrolidin-1-ylethyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 164635294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).