[2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone

C23H25BrClN5O — CID 21450799

IUPAC[2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCN(C)Cc1nnc(CNCC2CC2)n1-c1cccc(Br)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H25BrClN5O/c1-29(2)14-21-28-27-20(13-26-12-15-10-11-15)30(21)19-9-5-7-17(24)22(19)23(31)16-6-3-4-8-18(16)25/h3-9,15,26H,10-14H2,1-2H3
InChIKeyJBQCEYPRPNQWSU-UHFFFAOYSA-N
MW502.84 g/mol
LogP4.48
Rot. Bonds9

About [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone

[2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (PubChem CID 21450799) has the molecular formula C23H25BrClN5O and a molecular weight of 502.84 g/mol. Its IUPAC name is [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
PubChem CID21450799
Molecular FormulaC23H25BrClN5O
Molecular Weight502.84 g/mol
Exact Mass501.09
IUPAC Name[2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone
SMILESCN(C)Cc1nnc(CNCC2CC2)n1-c1cccc(Br)c1C(=O)c1ccccc1Cl
InChIInChI=1S/C23H25BrClN5O/c1-29(2)14-21-28-27-20(13-26-12-15-10-11-15)30(21)19-9-5-7-17(24)22(19)23(31)16-6-3-4-8-18(16)25/h3-9,15,26H,10-14H2,1-2H3
InChIKeyJBQCEYPRPNQWSU-UHFFFAOYSA-N
XLogP4.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone (CID 21450799) is [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is CN(C)Cc1nnc(CNCC2CC2)n1-c1cccc(Br)c1C(=O)c1ccccc1Cl.
What is the InChIKey of [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
The InChIKey is JBQCEYPRPNQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN5O/c1-29(2)14-21-28-27-20(13-26-12-15-10-11-15)30(21)19-9-5-7-17(24)22(19)23(31)16-6-3-4-8-18(16)25/h3-9,15,26H,10-14H2,1-2H3.
What are the key properties of [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone?
[2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone has a molecular weight of 502.84 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[3-[(cyclopropylmethylamino)methyl]-5-[(dimethylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 21450799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).