N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine

C14H16N4O — CID 47186046

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1ccccc1CNCc1nncn1C
InChIInChI=1S/C14H16N4O/c1-3-8-19-13-7-5-4-6-12(13)9-15-10-14-17-16-11-18(14)2/h1,4-7,11,15H,8-10H2,2H3
InChIKeyNEGLFNBOUWEXMA-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.12
Rot. Bonds6

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine (PubChem CID 47186046) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
PubChem CID47186046
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1ccccc1CNCc1nncn1C
InChIInChI=1S/C14H16N4O/c1-3-8-19-13-7-5-4-6-12(13)9-15-10-14-17-16-11-18(14)2/h1,4-7,11,15H,8-10H2,2H3
InChIKeyNEGLFNBOUWEXMA-UHFFFAOYSA-N
XLogP1.12
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202283
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
N-(1,2-oxazol-5-ylmethyl)-1-(2-prop-2-ynoxyphenyl)methanamine
CID 106415025
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 107234132
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60960448
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine (CID 47186046) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine is C#CCOc1ccccc1CNCc1nncn1C.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The InChIKey is NEGLFNBOUWEXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-8-19-13-7-5-4-6-12(13)9-15-10-14-17-16-11-18(14)2/h1,4-7,11,15H,8-10H2,2H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine has a molecular weight of 256.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine is sourced from PubChem (CID 47186046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).