3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one

C23H24N4O3 — CID 71113592

IUPAC3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(CO)c3)cc2)C1
InChIInChI=1S/C23H24N4O3/c28-14-15-2-1-3-18(12-15)16-6-8-20(9-7-16)27-21(24-25-23(27)30)19-10-11-26(13-19)22(29)17-4-5-17/h1-3,6-9,12,17,19,28H,4-5,10-11,13-14H2,(H,25,30)
InChIKeyCNLVKTQPNCHHAC-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.45
Rot. Bonds5

About 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one

3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 71113592) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID71113592
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(CO)c3)cc2)C1
InChIInChI=1S/C23H24N4O3/c28-14-15-2-1-3-18(12-15)16-6-8-20(9-7-16)27-21(24-25-23(27)30)19-10-11-26(13-19)22(29)17-4-5-17/h1-3,6-9,12,17,19,28H,4-5,10-11,13-14H2,(H,25,30)
InChIKeyCNLVKTQPNCHHAC-UHFFFAOYSA-N
XLogP2.45
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one (CID 71113592) is 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CCC(c2n[nH]c(=O)n2-c2ccc(-c3cccc(CO)c3)cc2)C1.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is CNLVKTQPNCHHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-14-15-2-1-3-18(12-15)16-6-8-20(9-7-16)27-21(24-25-23(27)30)19-10-11-26(13-19)22(29)17-4-5-17/h1-3,6-9,12,17,19,28H,4-5,10-11,13-14H2,(H,25,30).
What are the key properties of 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one?
3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 404.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-4-[4-[3-(hydroxymethyl)phenyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 71113592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).