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

C19H18Cl2N4O — CID 90675131

IUPAC[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCc1nnc(CN(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H18Cl2N4O/c1-12-22-23-18(11-24(2)3)25(12)17-9-8-13(20)10-15(17)19(26)14-6-4-5-7-16(14)21/h4-10H,11H2,1-3H3
InChIKeyILMPEPFUBIMVQN-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.18
Rot. Bonds5

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

[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (PubChem CID 90675131) has the molecular formula C19H18Cl2N4O and a molecular weight of 389.29 g/mol. Its IUPAC name is [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
PubChem CID90675131
Molecular FormulaC19H18Cl2N4O
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCc1nnc(CN(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H18Cl2N4O/c1-12-22-23-18(11-24(2)3)25(12)17-9-8-13(20)10-15(17)19(26)14-6-4-5-7-16(14)21/h4-10H,11H2,1-3H3
InChIKeyILMPEPFUBIMVQN-UHFFFAOYSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.18
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-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (CID 90675131) is [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is Cc1nnc(CN(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The InChIKey is ILMPEPFUBIMVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O/c1-12-22-23-18(11-24(2)3)25(12)17-9-8-13(20)10-15(17)19(26)14-6-4-5-7-16(14)21/h4-10H,11H2,1-3H3.
What are the key properties of [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone has a molecular weight of 389.29 g/mol, XLogP of 4.18, 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-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 90675131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).