3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline

C19H22N4O — CID 126805874

IUPAC3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCCC(C)Oc1cccc(NC(c2ccccc2)c2ncn[nH]2)c1
InChIInChI=1S/C19H22N4O/c1-3-14(2)24-17-11-7-10-16(12-17)22-18(19-20-13-21-23-19)15-8-5-4-6-9-15/h4-14,18,22H,3H2,1-2H3,(H,20,21,23)
InChIKeyGEUHUZHJPUTAKV-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.18
Rot. Bonds7

About 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline

3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 126805874) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID126805874
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCCC(C)Oc1cccc(NC(c2ccccc2)c2ncn[nH]2)c1
InChIInChI=1S/C19H22N4O/c1-3-14(2)24-17-11-7-10-16(12-17)22-18(19-20-13-21-23-19)15-8-5-4-6-9-15/h4-14,18,22H,3H2,1-2H3,(H,20,21,23)
InChIKeyGEUHUZHJPUTAKV-UHFFFAOYSA-N
XLogP4.18
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[[phenyl(1H-1,2,4-triazol-5-yl)methyl]carbamoylamino]phenoxy]acetate
CID 166217683
3-anilino-3-(3-butan-2-yloxyphenyl)propanenitrile
CID 533656
3-butan-2-yloxy-N-[1-(3-chlorophenyl)ethyl]aniline
CID 63476598
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
N-(3-butan-2-yloxyphenyl)-6-fluoropyrimidin-4-amine
CID 113305699
3-butan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 55060246
3-[(2S)-butan-2-yl]oxy-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]aniline
CID 129367586
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate
CID 79398224
3-butan-2-yloxy-N-nonan-2-ylaniline
CID 63477987
N-(1-phenylpropyl)-3-propoxyaniline
CID 43693763

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline (CID 126805874) is 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline is CCC(C)Oc1cccc(NC(c2ccccc2)c2ncn[nH]2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is GEUHUZHJPUTAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-3-14(2)24-17-11-7-10-16(12-17)22-18(19-20-13-21-23-19)15-8-5-4-6-9-15/h4-14,18,22H,3H2,1-2H3,(H,20,21,23).
What are the key properties of 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline?
3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 322.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[phenyl(1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 126805874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).