1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone

C19H25ClN4O — CID 164631076

IUPAC1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1nc(CC(C)C)nn1Cc1ccccc1Cl
InChIInChI=1S/C19H25ClN4O/c1-13(2)11-18-21-19(17-9-6-10-23(17)14(3)25)24(22-18)12-15-7-4-5-8-16(15)20/h4-5,7-8,13,17H,6,9-12H2,1-3H3/t17-/m0/s1
InChIKeyJVAWCLYKGKZZGQ-KRWDZBQOSA-N
MW360.89 g/mol
LogP3.86
Rot. Bonds5

About 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 164631076) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID164631076
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H]1c1nc(CC(C)C)nn1Cc1ccccc1Cl
InChIInChI=1S/C19H25ClN4O/c1-13(2)11-18-21-19(17-9-6-10-23(17)14(3)25)24(22-18)12-15-7-4-5-8-16(15)20/h4-5,7-8,13,17H,6,9-12H2,1-3H3/t17-/m0/s1
InChIKeyJVAWCLYKGKZZGQ-KRWDZBQOSA-N
XLogP3.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 162663264
N-(3-chlorobenzyl)-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide
CID 23724008
US11071721, Example 19
CID 134564019
US11098058, Example 71
CID 137412408
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-cyano-1,2,4-triazol-1-yl)-N-methylacetamide
CID 25961824
2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 47093474
1-[(2-Chloro-6-fluorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084720
1-(3-chlorobenzyl)-5-(3-pyrrolidin-1-ylbutyl)-1H-1,2,4-triazole
CID 72873116
N-{[3-(3-chlorobenzyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}acetamide
CID 72914439
1-[[2-[(2-Chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one
CID 72939615
1-[3-[1-[(2-chlorophenyl)methyl]piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 110263646
1-(3-{1-[(5-Chloro-2-fluorophenyl)methyl]pyrrolidin-2-YL}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-7-YL)ethan-1-one
CID 124078181

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone (CID 164631076) is 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@H]1c1nc(CC(C)C)nn1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is JVAWCLYKGKZZGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-13(2)11-18-21-19(17-9-6-10-23(17)14(3)25)24(22-18)12-15-7-4-5-8-16(15)20/h4-5,7-8,13,17H,6,9-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 360.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-[(2-chlorophenyl)methyl]-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164631076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).