N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline

C12H17N5 — CID 54884726

IUPACN,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
SMILESCN(C)c1ccc(CNCc2ncn[nH]2)cc1
InChIInChI=1S/C12H17N5/c1-17(2)11-5-3-10(4-6-11)7-13-8-12-14-9-15-16-12/h3-6,9,13H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyPXDNNZBRVOCNGS-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.16
Rot. Bonds5

About N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline

N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline (PubChem CID 54884726) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
PubChem CID54884726
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC NameN,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
SMILESCN(C)c1ccc(CNCc2ncn[nH]2)cc1
InChIInChI=1S/C12H17N5/c1-17(2)11-5-3-10(4-6-11)7-13-8-12-14-9-15-16-12/h3-6,9,13H,7-8H2,1-2H3,(H,14,15,16)
InChIKeyPXDNNZBRVOCNGS-UHFFFAOYSA-N
XLogP1.16
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline 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,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54885355
4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
CID 65347630
N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
1-(1,3-benzodioxol-5-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885398
1-(furan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 63204693
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545961
1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978892
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
5-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]furan-2-carboxylic acid
CID 63317708
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline (CID 54884726) is N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline is CN(C)c1ccc(CNCc2ncn[nH]2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
The InChIKey is PXDNNZBRVOCNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-17(2)11-5-3-10(4-6-11)7-13-8-12-14-9-15-16-12/h3-6,9,13H,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline?
N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline has a molecular weight of 231.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline is sourced from PubChem (CID 54884726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).