2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline

C12H16N4 — CID 62536890

IUPAC2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCCCc1n[nH]c(Cc2ccccc2N)n1
InChIInChI=1S/C12H16N4/c1-2-5-11-14-12(16-15-11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8,13H2,1H3,(H,14,15,16)
InChIKeyVNORXYKPNRLVRR-UHFFFAOYSA-N
MW216.29 g/mol
LogP1.93
Rot. Bonds4

About 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline

2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 62536890) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID62536890
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCCCc1n[nH]c(Cc2ccccc2N)n1
InChIInChI=1S/C12H16N4/c1-2-5-11-14-12(16-15-11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8,13H2,1H3,(H,14,15,16)
InChIKeyVNORXYKPNRLVRR-UHFFFAOYSA-N
XLogP1.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-methylphenyl)methyl]-3-propyl-1H-1,2,4-triazole
CID 61337312
3-propyl-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 61336540
5-(phenoxymethyl)-3-propyl-1H-1,2,4-triazole
CID 61336343
2-[(5-ethyl-2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62722847
3-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]pyridine
CID 114289848
3-(2-phenylethyl)-5-propyl-1H-1,2,4-triazole
CID 61337716
2-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568218
5-(2-methylpropyl)-3-propyl-1H-1,2,4-triazole
CID 61337321
3-[(3-propyl-1H-1,2,4-triazol-5-yl)methoxy]aniline
CID 63771862
5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-1H-1,2,4-triazole
CID 171906449
5-[5-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568579
3-[5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 82480480

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 62536890) is 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline is CCCc1n[nH]c(Cc2ccccc2N)n1.
What is the InChIKey of 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is VNORXYKPNRLVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-2-5-11-14-12(16-15-11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 216.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propyl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 62536890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).