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

C18H25N3O3 — CID 167871490

IUPAC1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole
SMILESCCc1nc(CC[C@H]2CCCO2)n(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H25N3O3/c1-4-17-19-18(10-8-14-6-5-11-24-14)21(20-17)13-7-9-15(22-2)16(12-13)23-3/h7,9,12,14H,4-6,8,10-11H2,1-3H3/t14-/m1/s1
InChIKeyMBYGIBKXGRYIGQ-CQSZACIVSA-N
MW331.42 g/mol
LogP2.96
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole (PubChem CID 167871490) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole
PubChem CID167871490
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole
SMILESCCc1nc(CC[C@H]2CCCO2)n(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C18H25N3O3/c1-4-17-19-18(10-8-14-6-5-11-24-14)21(20-17)13-7-9-15(22-2)16(12-13)23-3/h7,9,12,14H,4-6,8,10-11H2,1-3H3/t14-/m1/s1
InChIKeyMBYGIBKXGRYIGQ-CQSZACIVSA-N
XLogP2.96
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-5-[2-[(2R)-oxolan-2-yl]ethyl]-1,2,4-triazole
CID 166354898
1-(3,4-dimethoxyphenyl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 61039102
3-methoxy-4-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 65160952
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167177
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
3-[2-(oxolan-2-yl)ethyl]-4-phenyl-1,2,4-triazole
CID 115393361
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 65155375
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453
1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 93239203
N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98418671
4-chloro-N-[2-[[1-(3,4-dimethoxyphenyl)-4-phenylimidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98418681

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole (CID 167871490) is 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole is CCc1nc(CC[C@H]2CCCO2)n(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
The InChIKey is MBYGIBKXGRYIGQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-4-17-19-18(10-8-14-6-5-11-24-14)21(20-17)13-7-9-15(22-2)16(12-13)23-3/h7,9,12,14H,4-6,8,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole?
1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole has a molecular weight of 331.42 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-ethyl-5-[2-[(2S)-oxolan-2-yl]ethyl]-1,2,4-triazole is sourced from PubChem (CID 167871490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).