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

C21H20Cl2N4O — CID 90679846

IUPAC[5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCN(C)Cc1nnc(C2CC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N4O/c1-26(2)12-19-24-25-21(13-7-8-13)27(19)18-10-9-14(22)11-16(18)20(28)15-5-3-4-6-17(15)23/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyMLLONQFENQYWQA-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.74
Rot. Bonds6

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

[5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (PubChem CID 90679846) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
PubChem CID90679846
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name[5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCN(C)Cc1nnc(C2CC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H20Cl2N4O/c1-26(2)12-19-24-25-21(13-7-8-13)27(19)18-10-9-14(22)11-16(18)20(28)15-5-3-4-6-17(15)23/h3-6,9-11,13H,7-8,12H2,1-2H3
InChIKeyMLLONQFENQYWQA-UHFFFAOYSA-N
XLogP4.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (CID 90679846) is [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is CN(C)Cc1nnc(C2CC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The InChIKey is MLLONQFENQYWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c1-26(2)12-19-24-25-21(13-7-8-13)27(19)18-10-9-14(22)11-16(18)20(28)15-5-3-4-6-17(15)23/h3-6,9-11,13H,7-8,12H2,1-2H3.
What are the key properties of [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
[5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone has a molecular weight of 415.32 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 90679846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).