[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone

C24H25ClN4O — CID 54586966

IUPAC[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2ccc(C(=O)N3CCCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H25ClN4O/c1-28-21(17-5-7-18(8-6-17)22(30)29-15-2-3-16-29)26-27-23(28)24(13-4-14-24)19-9-11-20(25)12-10-19/h5-12H,2-4,13-16H2,1H3
InChIKeyHNNUFGHXZACPCD-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.84
Rot. Bonds4

About [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 54586966) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID54586966
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2ccc(C(=O)N3CCCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H25ClN4O/c1-28-21(17-5-7-18(8-6-17)22(30)29-15-2-3-16-29)26-27-23(28)24(13-4-14-24)19-9-11-20(25)12-10-19/h5-12H,2-4,13-16H2,1H3
InChIKeyHNNUFGHXZACPCD-UHFFFAOYSA-N
XLogP4.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 54586966) is [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone is Cn1c(-c2ccc(C(=O)N3CCCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is HNNUFGHXZACPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-28-21(17-5-7-18(8-6-17)22(30)29-15-2-3-16-29)26-27-23(28)24(13-4-14-24)19-9-11-20(25)12-10-19/h5-12H,2-4,13-16H2,1H3.
What are the key properties of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 420.94 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 54586966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).