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

C18H21N5O2S — CID 2972530

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)nn2S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N5O2S/c1-22(2)16-11-9-14(10-12-16)13-19-18-20-17(15-7-5-4-6-8-15)21-23(18)26(3,24)25/h4-12H,13H2,1-3H3,(H,19,20,21)
InChIKeyHGLHTVNRTOVBTR-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.43
Rot. Bonds6

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

N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine (PubChem CID 2972530) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
PubChem CID2972530
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
SMILESCN(C)c1ccc(CNc2nc(-c3ccccc3)nn2S(C)(=O)=O)cc1
InChIInChI=1S/C18H21N5O2S/c1-22(2)16-11-9-14(10-12-16)13-19-18-20-17(15-7-5-4-6-8-15)21-23(18)26(3,24)25/h4-12H,13H2,1-3H3,(H,19,20,21)
InChIKeyHGLHTVNRTOVBTR-UHFFFAOYSA-N
XLogP2.43
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine (CID 2972530) is N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine is CN(C)c1ccc(CNc2nc(-c3ccccc3)nn2S(C)(=O)=O)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
The InChIKey is HGLHTVNRTOVBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-22(2)16-11-9-14(10-12-16)13-19-18-20-17(15-7-5-4-6-8-15)21-23(18)26(3,24)25/h4-12H,13H2,1-3H3,(H,19,20,21).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine?
N-[[4-(dimethylamino)phenyl]methyl]-2-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine has a molecular weight of 371.47 g/mol, XLogP of 2.43, 6 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-methylsulfonyl-5-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 2972530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).