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

C23H23ClN4O2 — CID 66806768

IUPAC3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4cccc(Cl)c4)cc3)n[nH]c2=O)C1
InChIInChI=1S/C23H23ClN4O2/c24-20-3-1-2-19(12-20)16-4-6-17(7-5-16)21-25-26-23(30)28(21)14-15-10-11-27(13-15)22(29)18-8-9-18/h1-7,12,15,18H,8-11,13-14H2,(H,26,30)/t15-/m1/s1
InChIKeyMQCNKTJGMVTFQE-OAHLLOKOSA-N
MW422.92 g/mol
LogP3.82
Rot. Bonds5

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

3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 66806768) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID66806768
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4cccc(Cl)c4)cc3)n[nH]c2=O)C1
InChIInChI=1S/C23H23ClN4O2/c24-20-3-1-2-19(12-20)16-4-6-17(7-5-16)21-25-26-23(30)28(21)14-15-10-11-27(13-15)22(29)18-8-9-18/h1-7,12,15,18H,8-11,13-14H2,(H,26,30)/t15-/m1/s1
InChIKeyMQCNKTJGMVTFQE-OAHLLOKOSA-N
XLogP3.82
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 66806768) is 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4cccc(Cl)c4)cc3)n[nH]c2=O)C1.
What is the InChIKey of 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MQCNKTJGMVTFQE-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-20-3-1-2-19(12-20)16-4-6-17(7-5-16)21-25-26-23(30)28(21)14-15-10-11-27(13-15)22(29)18-8-9-18/h1-7,12,15,18H,8-11,13-14H2,(H,26,30)/t15-/m1/s1.
What are the key properties of 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 422.92 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)phenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 66806768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).