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

C18H26N4O2 — CID 129001838

IUPAC1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol
SMILESCCn1ncnc1CN1CCCC1C(C)(O)c1ccc(OC)cc1
InChIInChI=1S/C18H26N4O2/c1-4-22-17(19-13-20-22)12-21-11-5-6-16(21)18(2,23)14-7-9-15(24-3)10-8-14/h7-10,13,16,23H,4-6,11-12H2,1-3H3
InChIKeyVJWLZLGIKFDBLR-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.18
Rot. Bonds6

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

1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol (PubChem CID 129001838) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol
PubChem CID129001838
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol
SMILESCCn1ncnc1CN1CCCC1C(C)(O)c1ccc(OC)cc1
InChIInChI=1S/C18H26N4O2/c1-4-22-17(19-13-20-22)12-21-11-5-6-16(21)18(2,23)14-7-9-15(24-3)10-8-14/h7-10,13,16,23H,4-6,11-12H2,1-3H3
InChIKeyVJWLZLGIKFDBLR-UHFFFAOYSA-N
XLogP2.18
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol?
The IUPAC name of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol (CID 129001838) is 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol is CCn1ncnc1CN1CCCC1C(C)(O)c1ccc(OC)cc1.
What is the InChIKey of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol?
The InChIKey is VJWLZLGIKFDBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-4-22-17(19-13-20-22)12-21-11-5-6-16(21)18(2,23)14-7-9-15(24-3)10-8-14/h7-10,13,16,23H,4-6,11-12H2,1-3H3.
What are the key properties of 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol?
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol has a molecular weight of 330.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 129001838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).