N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C12H16N4O — CID 64545961

IUPACN-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4O/c1-17-11-4-2-10(3-5-11)8-13-7-6-12-14-9-15-16-12/h2-5,9,13H,6-8H2,1H3,(H,14,15,16)
InChIKeyGQHSBVHAMKVYQD-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.15
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64545961) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64545961
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCOc1ccc(CNCCc2ncn[nH]2)cc1
InChIInChI=1S/C12H16N4O/c1-17-11-4-2-10(3-5-11)8-13-7-6-12-14-9-15-16-12/h2-5,9,13H,6-8H2,1H3,(H,14,15,16)
InChIKeyGQHSBVHAMKVYQD-UHFFFAOYSA-N
XLogP1.15
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
N,N-dimethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546774
N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546351
N,N-diethyl-4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]aniline
CID 64546177
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
5-[4-[(4-methoxyphenyl)methylsulfanyl]butyl]-1H-1,2,4-triazole
CID 70150114
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977
N-(1H-indol-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102911084
2-[4-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]phenoxy]acetamide
CID 64547110
N-[(4-bromo-3-fluorophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 81002911
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64545961) is N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is COc1ccc(CNCCc2ncn[nH]2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is GQHSBVHAMKVYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-17-11-4-2-10(3-5-11)8-13-7-6-12-14-9-15-16-12/h2-5,9,13H,6-8H2,1H3,(H,14,15,16).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 232.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64545961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).