[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone

C21H20Cl2N4O — CID 90679842

IUPAC[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCc1nnc(CN2CCCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N4O/c1-14-24-25-20(13-26-10-4-5-11-26)27(14)19-9-8-15(22)12-17(19)21(28)16-6-2-3-7-18(16)23/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyMFBPSSGEWAMYST-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.71
Rot. Bonds5

About [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone

[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (PubChem CID 90679842) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
PubChem CID90679842
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCc1nnc(CN2CCCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N4O/c1-14-24-25-20(13-26-10-4-5-11-26)27(14)19-9-8-15(22)12-17(19)21(28)16-6-2-3-7-18(16)23/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyMFBPSSGEWAMYST-UHFFFAOYSA-N
XLogP4.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(((2-Aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide
CID 5069
1H-1,2,4-Triazole-3-carboxamide, 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-, hydrochloride (1:1)
CID 9958041
(5-Chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
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(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)(2-chlorophenyl)methanone
CID 626552
[5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl]phenylmethanone
CID 12246016
4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde
CID 12611940
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CID 135366
Triazolo-benzophenone
CID 163036
(5-Chloro-2-{3-methyl-5-[(morpholin-4-yl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)(phenyl)methanone
CID 324092
(5-Chloro-2-(3-methyl-5-((methylamino)methyl)-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
CID 3082478
[5-Chloro-2-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-(2-chlorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (CID 90679842) is [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is Cc1nnc(CN2CCCC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The InChIKey is MFBPSSGEWAMYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-14-24-25-20(13-26-10-4-5-11-26)27(14)19-9-8-15(22)12-17(19)21(28)16-6-2-3-7-18(16)23/h2-3,6-9,12H,4-5,10-11,13H2,1H3.
What are the key properties of [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
[5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone has a molecular weight of 415.32 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 90679842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).