5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole

C17H24N4O2 — CID 124617874

IUPAC5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CN2CCC[C@H]2c2cc(OC)ccc2OC)n1
InChIInChI=1S/C17H24N4O2/c1-4-16-18-17(20-19-16)11-21-9-5-6-14(21)13-10-12(22-2)7-8-15(13)23-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKHZHQNQMYYQYKU-AWEZNQCLSA-N
MW316.41 g/mol
LogP2.72
Rot. Bonds6

About 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole

5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole (PubChem CID 124617874) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole
PubChem CID124617874
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CN2CCC[C@H]2c2cc(OC)ccc2OC)n1
InChIInChI=1S/C17H24N4O2/c1-4-16-18-17(20-19-16)11-21-9-5-6-14(21)13-10-12(22-2)7-8-15(13)23-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,19,20)/t14-/m0/s1
InChIKeyKHZHQNQMYYQYKU-AWEZNQCLSA-N
XLogP2.72
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-5-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
CID 124756604
(2S)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 26522180
2-chloro-3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-methoxyquinoline
CID 26201479
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
3-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenylpyrazole
CID 47084712
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylacetamide
CID 8834006
(2R)-2-(2,5-dimethoxyphenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 9190253
3-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazinane-2,4-dione
CID 9285400
N-(2,6-diethylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8832055
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole?
The IUPAC name of 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole (CID 124617874) is 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole is CCc1n[nH]c(CN2CCC[C@H]2c2cc(OC)ccc2OC)n1.
What is the InChIKey of 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole?
The InChIKey is KHZHQNQMYYQYKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-16-18-17(20-19-16)11-21-9-5-6-14(21)13-10-12(22-2)7-8-15(13)23-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole?
5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole has a molecular weight of 316.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole is sourced from PubChem (CID 124617874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).