3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

C17H21ClN4O2 — CID 128980071

IUPAC3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2cc(Cl)cc3c2OCC3)C1
InChIInChI=1S/C17H21ClN4O2/c1-10-19-17(21-20-10)15-7-14(23-2)9-22(15)8-12-6-13(18)5-11-3-4-24-16(11)12/h5-6,14-15H,3-4,7-9H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeyWKYPXXWFQWOURD-CABCVRRESA-N
MW348.83 g/mol
LogP2.66
Rot. Bonds4

About 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole

3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 128980071) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID128980071
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2cc(Cl)cc3c2OCC3)C1
InChIInChI=1S/C17H21ClN4O2/c1-10-19-17(21-20-10)15-7-14(23-2)9-22(15)8-12-6-13(18)5-11-3-4-24-16(11)12/h5-6,14-15H,3-4,7-9H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeyWKYPXXWFQWOURD-CABCVRRESA-N
XLogP2.66
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole with MolForge

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Related Compounds

(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 28139221
(2R)-N-[(1S)-1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 70894480
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[[(5-methyl-1H-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]propan-2-ol
CID 28139223
1-(1-azepanyl)-3-[4-chloro-2-({[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenoxy]-2-propanol
CID 45217623
2-[4-chloro-2-[[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methyl]phenoxy]acetonitrile
CID 71872389
4-[(5-chloro-2-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122670
5-{1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
CID 74232898
5-{1-[(6-chloro-2H-chromen-3-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
CID 74245798
5-[1-(5-chloro-2-isopropoxy-3-methoxybenzyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole
CID 77094680
(5-chloro-2-ethoxybenzyl)methyl[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]amine
CID 91828592
(2S)-4-[(5-chloro-2-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 96101841
(2R)-4-[(5-chloro-2-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 96101842

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 128980071) is 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2cc(Cl)cc3c2OCC3)C1.
What is the InChIKey of 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is WKYPXXWFQWOURD-CABCVRRESA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-10-19-17(21-20-10)15-7-14(23-2)9-22(15)8-12-6-13(18)5-11-3-4-24-16(11)12/h5-6,14-15H,3-4,7-9H2,1-2H3,(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 348.83 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxypyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 128980071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).