3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline

C12H16N4O — CID 113384275

IUPAC3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
SMILESCOCCCn1cnc(-c2cccc(N)c2)n1
InChIInChI=1S/C12H16N4O/c1-17-7-3-6-16-9-14-12(15-16)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7,13H2,1H3
InChIKeyHFGRGCPWQDLITM-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.56
Rot. Bonds5

About 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline

3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 113384275) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
PubChem CID113384275
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline
SMILESCOCCCn1cnc(-c2cccc(N)c2)n1
InChIInChI=1S/C12H16N4O/c1-17-7-3-6-16-9-14-12(15-16)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7,13H2,1H3
InChIKeyHFGRGCPWQDLITM-UHFFFAOYSA-N
XLogP1.56
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]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

3-[1-(5-fluoropentyl)-1,2,4-triazol-3-yl]aniline
CID 114280236
3-[1-(3-methoxy-3-methylbutyl)-1,2,4-triazol-3-yl]aniline
CID 103033714
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
3-[1-(2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-yl]aniline
CID 107912170
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,4-triazol-3-yl]aniline
CID 107912171
3-[1-(cyclopropylmethoxymethyl)-1,2,4-triazol-3-yl]aniline
CID 106929503
3-[3-(3-aminophenyl)-1,2,4-triazol-1-yl]propane-1,2-diol
CID 113384263
3-[1-[3-(2-methoxyethoxy)propyl]imidazol-2-yl]aniline
CID 103409739
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
CID 103046557
3-iodo-1-(3-methoxypropyl)-1,2,4-triazole
CID 79784716
3-[1-[(5,5-dimethyloxolan-2-yl)methyl]-1,2,4-triazol-3-yl]aniline
CID 116521790
8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine
CID 70315630

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline (CID 113384275) is 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline is COCCCn1cnc(-c2cccc(N)c2)n1.
What is the InChIKey of 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is HFGRGCPWQDLITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-17-7-3-6-16-9-14-12(15-16)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7,13H2,1H3.
What are the key properties of 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline?
3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 232.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxypropyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 113384275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).