1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

C18H24N4O2 — CID 128964281

IUPAC1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc(C2CC(O)CN2Cc2nnc(C3CC3)n2C)c1
InChIInChI=1S/C18H24N4O2/c1-21-17(19-20-18(21)12-6-7-12)11-22-10-14(23)9-16(22)13-4-3-5-15(8-13)24-2/h3-5,8,12,14,16,23H,6-7,9-11H2,1-2H3
InChIKeyPLIAPCNEYIIIPY-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.01
Rot. Bonds5

About 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol

1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (PubChem CID 128964281) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
PubChem CID128964281
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
SMILESCOc1cccc(C2CC(O)CN2Cc2nnc(C3CC3)n2C)c1
InChIInChI=1S/C18H24N4O2/c1-21-17(19-20-18(21)12-6-7-12)11-22-10-14(23)9-16(22)13-4-3-5-15(8-13)24-2/h3-5,8,12,14,16,23H,6-7,9-11H2,1-2H3
InChIKeyPLIAPCNEYIIIPY-UHFFFAOYSA-N
XLogP2.01
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 128964270
(3S,5S)-5-(3-methoxyphenyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 100736655
(3S,5S)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481131
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-ol
CID 100736947
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481272
(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
(3S,5R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481177
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350021
(3R,5S)-1-(2-ethoxyethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481356
(3S,5S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737404
(3R,5S)-5-(3-methoxyphenyl)-1-(2-pyrazol-1-ylethyl)pyrrolidin-3-ol
CID 100736446
2-[(2R,4R)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 100736817

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The IUPAC name of 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol (CID 128964281) is 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is COc1cccc(C2CC(O)CN2Cc2nnc(C3CC3)n2C)c1.
What is the InChIKey of 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
The InChIKey is PLIAPCNEYIIIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21-17(19-20-18(21)12-6-7-12)11-22-10-14(23)9-16(22)13-4-3-5-15(8-13)24-2/h3-5,8,12,14,16,23H,6-7,9-11H2,1-2H3.
What are the key properties of 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol?
1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol has a molecular weight of 328.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol is sourced from PubChem (CID 128964281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).