2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one

C26H31N5O2 — CID 123928720

IUPAC2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one
SMILESCN(C)Cc1ccc(-c2ccc(-n3cnn(C[C@H]4CCN(C(=O)C5CC5)C4)c3=O)cc2)cc1
InChIInChI=1S/C26H31N5O2/c1-28(2)15-19-3-5-21(6-4-19)22-9-11-24(12-10-22)30-18-27-31(26(30)33)17-20-13-14-29(16-20)25(32)23-7-8-23/h3-6,9-12,18,20,23H,7-8,13-17H2,1-2H3/t20-/m0/s1
InChIKeyANKWLULRZJCLQY-FQEVSTJZSA-N
MW445.57 g/mol
LogP3.02
Rot. Bonds7

About 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one

2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one (PubChem CID 123928720) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one
PubChem CID123928720
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one
SMILESCN(C)Cc1ccc(-c2ccc(-n3cnn(C[C@H]4CCN(C(=O)C5CC5)C4)c3=O)cc2)cc1
InChIInChI=1S/C26H31N5O2/c1-28(2)15-19-3-5-21(6-4-19)22-9-11-24(12-10-22)30-18-27-31(26(30)33)17-20-13-14-29(16-20)25(32)23-7-8-23/h3-6,9-12,18,20,23H,7-8,13-17H2,1-2H3/t20-/m0/s1
InChIKeyANKWLULRZJCLQY-FQEVSTJZSA-N
XLogP3.02
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(cyclopropanecarbonyl)azetidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1,2,4-triazol-3-one
CID 90092756
cyclopropyl-[(3S)-3-[[3-[4-(4-methylphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944098
5-(4-bromophenyl)-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 86689386
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 56941645
cyclopropyl-[3-[[3-[4-(4-hydroxyphenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 137152153
4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 70718118
5-[4-(1-benzofuran-5-yl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-methyl-1,2,4-triazol-3-one
CID 56941348
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
1-(cyclopropanecarbonyl)-N,N-dimethyl-4-[(4-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083669
4-[4-[2-[benzyl(methyl)amino]ethylamino]phenyl]-2-[[1-(2-phenoxyethyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 11526714
4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444100
cyclopropyl-[(3S)-3-[[4-methyl-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66580226

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one (CID 123928720) is 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one is CN(C)Cc1ccc(-c2ccc(-n3cnn(C[C@H]4CCN(C(=O)C5CC5)C4)c3=O)cc2)cc1.
What is the InChIKey of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is ANKWLULRZJCLQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-28(2)15-19-3-5-21(6-4-19)22-9-11-24(12-10-22)30-18-27-31(26(30)33)17-20-13-14-29(16-20)25(32)23-7-8-23/h3-6,9-12,18,20,23H,7-8,13-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one?
2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 445.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 123928720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).