[5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

C23H26ClN5O — CID 21450958

IUPAC[5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESC=CCNCc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H26ClN5O/c1-5-13-25-15-21-26-27-23(16(2)28(3)4)29(21)20-12-11-18(24)14-19(20)22(30)17-9-7-6-8-10-17/h5-12,14,16,25H,1,13,15H2,2-4H3
InChIKeyRRJVFTZFNZRTPS-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.05
Rot. Bonds9

About [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

[5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (PubChem CID 21450958) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
PubChem CID21450958
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name[5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESC=CCNCc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H26ClN5O/c1-5-13-25-15-21-26-27-23(16(2)28(3)4)29(21)20-12-11-18(24)14-19(20)22(30)17-9-7-6-8-10-17/h5-12,14,16,25H,1,13,15H2,2-4H3
InChIKeyRRJVFTZFNZRTPS-UHFFFAOYSA-N
XLogP4.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325711
N-[[4-(2-benzoyl-4-chlorophenyl)-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 21325704
N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-(dimethylamino)acetamide
CID 21325742
[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
CID 21494762
5-(benzamidomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 13078279
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091
1-(2-benzoyl-4-chlorophenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
CID 163973088
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylpropanamide
CID 15567882
(2R)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 2494053
N-(2-benzoyl-4-chlorophenyl)-2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]acetamide
CID 2101756
2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21494754
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(sulfanylmethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573093

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (CID 21450958) is [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is C=CCNCc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is RRJVFTZFNZRTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-5-13-25-15-21-26-27-23(16(2)28(3)4)29(21)20-12-11-18(24)14-19(20)22(30)17-9-7-6-8-10-17/h5-12,14,16,25H,1,13,15H2,2-4H3.
What are the key properties of [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
[5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 423.95 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[1-(dimethylamino)ethyl]-5-[(prop-2-enylamino)methyl]-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 21450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).