3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one

C26H28N4O2 — CID 67376832

IUPAC3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4c(c3)CCC4)cc2)C1
InChIInChI=1S/C26H28N4O2/c31-25(20-5-6-20)29-13-12-17(16-29)14-24-27-28-26(32)30(24)23-10-8-19(9-11-23)22-7-4-18-2-1-3-21(18)15-22/h4,7-11,15,17,20H,1-3,5-6,12-14,16H2,(H,28,32)/t17-/m0/s1
InChIKeyUCSCOMGXDCUZTE-KRWDZBQOSA-N
MW428.54 g/mol
LogP3.52
Rot. Bonds5

About 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one

3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 67376832) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID67376832
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4c(c3)CCC4)cc2)C1
InChIInChI=1S/C26H28N4O2/c31-25(20-5-6-20)29-13-12-17(16-29)14-24-27-28-26(32)30(24)23-10-8-19(9-11-23)22-7-4-18-2-1-3-21(18)15-22/h4,7-11,15,17,20H,1-3,5-6,12-14,16H2,(H,28,32)/t17-/m0/s1
InChIKeyUCSCOMGXDCUZTE-KRWDZBQOSA-N
XLogP3.52
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444095
5-[4-[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-1,3-dihydroindol-2-one
CID 77444065
4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444100
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(1H-indazol-6-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275254
4-[4-(1,3-benzothiazol-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376996
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376849
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2-methyl-1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444213
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444078
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275241
4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 123704985
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-(2-fluoro-4-quinoxalin-6-ylphenyl)-1H-1,2,4-triazol-5-one
CID 67355645

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one (CID 67376832) is 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4c(c3)CCC4)cc2)C1.
What is the InChIKey of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UCSCOMGXDCUZTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28N4O2/c31-25(20-5-6-20)29-13-12-17(16-29)14-24-27-28-26(32)30(24)23-10-8-19(9-11-23)22-7-4-18-2-1-3-21(18)15-22/h4,7-11,15,17,20H,1-3,5-6,12-14,16H2,(H,28,32)/t17-/m0/s1.
What are the key properties of 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one?
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 428.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 67376832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).