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

C19H23N5O2S — CID 3915926

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H23N5O2S/c1-4-27(25,26)24-19(21-18(22-24)16-8-6-5-7-9-16)20-14-15-10-12-17(13-11-15)23(2)3/h5-13H,4,14H2,1-3H3,(H,20,21,22)
InChIKeyGTKHYAFXISFZEB-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.82
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine (PubChem CID 3915926) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
PubChem CID3915926
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
SMILESCCS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C19H23N5O2S/c1-4-27(25,26)24-19(21-18(22-24)16-8-6-5-7-9-16)20-14-15-10-12-17(13-11-15)23(2)3/h5-13H,4,14H2,1-3H3,(H,20,21,22)
InChIKeyGTKHYAFXISFZEB-UHFFFAOYSA-N
XLogP2.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-5-(4-methoxyphenyl)-2-methylsulfonyl-1,2,4-triazol-3-amine
CID 3665489
2-ethylsulfonyl-N-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 3652908
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-4-ylmethanone
CID 3911196
[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 2972353
2-(4-chlorophenoxy)-1-[5-[[4-(dimethylamino)phenyl]methylamino]-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 4986110
N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 86875112
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3975096
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
1-benzyl-N-[[4-(dimethylamino)phenyl]methyl]benzimidazol-2-amine;dihydrochloride
CID 2870437
[5-(benzylamino)-3-(furan-2-yl)-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 71253575
N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53104381

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine (CID 3915926) is N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine is CCS(=O)(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The InChIKey is GTKHYAFXISFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-4-27(25,26)24-19(21-18(22-24)16-8-6-5-7-9-16)20-14-15-10-12-17(13-11-15)23(2)3/h5-13H,4,14H2,1-3H3,(H,20,21,22).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine has a molecular weight of 385.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 3915926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).