N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine

C19H23N5O3S — CID 3665489

IUPACN-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(NCc3ccc(N(C)C)cc3)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C19H23N5O3S/c1-23(2)16-9-5-14(6-10-16)13-20-19-21-18(22-24(19)28(4,25)26)15-7-11-17(27-3)12-8-15/h5-12H,13H2,1-4H3,(H,20,21,22)
InChIKeyFAUKPVCHYZKZHR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.44
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine

N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine (PubChem CID 3665489) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
PubChem CID3665489
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(NCc3ccc(N(C)C)cc3)n(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C19H23N5O3S/c1-23(2)16-9-5-14(6-10-16)13-20-19-21-18(22-24(19)28(4,25)26)15-7-11-17(27-3)12-8-15/h5-12H,13H2,1-4H3,(H,20,21,22)
InChIKeyFAUKPVCHYZKZHR-UHFFFAOYSA-N
XLogP2.44
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine 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

N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
CID 3915926
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
2-(4-chlorophenoxy)-1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 4986110
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
3-(4-methoxyphenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4675725
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3911196
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3975096
3-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 5041690
3-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 5025726
[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 2975793

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine (CID 3665489) is N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine is COc1ccc(-c2nc(NCc3ccc(N(C)C)cc3)n(S(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
The InChIKey is FAUKPVCHYZKZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-23(2)16-9-5-14(6-10-16)13-20-19-21-18(22-24(19)28(4,25)26)15-7-11-17(27-3)12-8-15/h5-12H,13H2,1-4H3,(H,20,21,22).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine?
N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine has a molecular weight of 401.49 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 3665489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).