3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole

C17H22N4O — CID 86789243

IUPAC3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
SMILESc1ccc(OCC2CCCN2Cc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O/c1-2-6-15(7-3-1)22-12-14-5-4-10-21(14)11-16-18-17(20-19-16)13-8-9-13/h1-3,6-7,13-14H,4-5,8-12H2,(H,18,19,20)
InChIKeyJWPAMYIXAMVFGQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.73
Rot. Bonds6

About 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole

3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole (PubChem CID 86789243) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
PubChem CID86789243
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
SMILESc1ccc(OCC2CCCN2Cc2nc(C3CC3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O/c1-2-6-15(7-3-1)22-12-14-5-4-10-21(14)11-16-18-17(20-19-16)13-8-9-13/h1-3,6-7,13-14H,4-5,8-12H2,(H,18,19,20)
InChIKeyJWPAMYIXAMVFGQ-UHFFFAOYSA-N
XLogP2.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole (CID 86789243) is 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole is c1ccc(OCC2CCCN2Cc2nc(C3CC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is JWPAMYIXAMVFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-6-15(7-3-1)22-12-14-5-4-10-21(14)11-16-18-17(20-19-16)13-8-9-13/h1-3,6-7,13-14H,4-5,8-12H2,(H,18,19,20).
What are the key properties of 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 298.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 86789243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).