1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one

C20H21Cl2N5O — CID 7325537

IUPAC1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C20H21Cl2N5O/c1-13(2)18(28)27-20(24-12-15-6-4-8-17(22)10-15)25-19(26-27)23-11-14-5-3-7-16(21)9-14/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyPLDUSRVJCRYBPL-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.11
Rot. Bonds7

About 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one

1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one (PubChem CID 7325537) has the molecular formula C20H21Cl2N5O and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
PubChem CID7325537
Molecular FormulaC20H21Cl2N5O
Molecular Weight418.33 g/mol
Exact Mass417.11
IUPAC Name1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C20H21Cl2N5O/c1-13(2)18(28)27-20(24-12-15-6-4-8-17(22)10-15)25-19(26-27)23-11-14-5-3-7-16(21)9-14/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyPLDUSRVJCRYBPL-UHFFFAOYSA-N
XLogP5.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
CID 51361910
(4-tert-butylphenyl)-[5-[(3-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]methanone
CID 23612807
disodium;2-[(3-chlorophenyl)methylamino]-4-oxidopyrimidine-5-carboxylate
CID 140677685
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutanamide
CID 70795299
5-N-[(3-chlorophenyl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66029512
N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071
1-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one
CID 23612661
1-[(3-chlorophenyl)methyl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 110307002
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63757585
5-[(3-chlorophenyl)methylamino]-6-methylpyridine-2-carboxylic acid
CID 12640232
6-[(3-chlorophenyl)methylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 146334434

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one (CID 7325537) is 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)n1nc(NCc2cccc(Cl)c2)nc1NCc1cccc(Cl)c1.
What is the InChIKey of 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
The InChIKey is PLDUSRVJCRYBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O/c1-13(2)18(28)27-20(24-12-15-6-4-8-17(22)10-15)25-19(26-27)23-11-14-5-3-7-16(21)9-14/h3-10,13H,11-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one?
1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one has a molecular weight of 418.33 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(3-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 7325537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).