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

C18H24N4O — CID 74232898

IUPAC3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2Cc2ccc3c(c2)CC(C)(C)O3)n[nH]1
InChIInChI=1S/C18H24N4O/c1-12-19-17(21-20-12)15-5-4-8-22(15)11-13-6-7-16-14(9-13)10-18(2,3)23-16/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,20,21)
InChIKeyDZZDGLXVYDOSRK-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.16
Rot. Bonds3

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

3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 74232898) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID74232898
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCCN2Cc2ccc3c(c2)CC(C)(C)O3)n[nH]1
InChIInChI=1S/C18H24N4O/c1-12-19-17(21-20-12)15-5-4-8-22(15)11-13-6-7-16-14(9-13)10-18(2,3)23-16/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,20,21)
InChIKeyDZZDGLXVYDOSRK-UHFFFAOYSA-N
XLogP3.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-[(2-Methoxy-5-methylphenyl)methyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 53573111
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75382592
(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-methylpyrrolidin-3-ol
CID 110197789
(3-allyl-4-ethoxybenzyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
CID 47000336
(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 51886353
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95329757
(1S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 97609916
5-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-ethyl-1H-1,2,4-triazole
CID 124617874
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propanamide
CID 132298213
(1S)-1-cyclopropyl-1-(2-fluoro-4-methoxyphenyl)-N-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]methanamine
CID 164637385
1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[[3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-5-yl]methyl]urea
CID 164641824
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole
CID 131981431

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 74232898) is 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is Cc1nc(C2CCCN2Cc2ccc3c(c2)CC(C)(C)O3)n[nH]1.
What is the InChIKey of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is DZZDGLXVYDOSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-12-19-17(21-20-12)15-5-4-8-22(15)11-13-6-7-16-14(9-13)10-18(2,3)23-16/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,20,21).
What are the key properties of 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 312.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 74232898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).