N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline

C15H16N4O — CID 43673373

IUPACN-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1ccc(CNc2ccc(Cn3cncn3)cc2)o1
InChIInChI=1S/C15H16N4O/c1-12-2-7-15(20-12)8-17-14-5-3-13(4-6-14)9-19-11-16-10-18-19/h2-7,10-11,17H,8-9H2,1H3
InChIKeyIMMSJOOPEYAIBA-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.84
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline

N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 43673373) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID43673373
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1ccc(CNc2ccc(Cn3cncn3)cc2)o1
InChIInChI=1S/C15H16N4O/c1-12-2-7-15(20-12)8-17-14-5-3-13(4-6-14)9-19-11-16-10-18-19/h2-7,10-11,17H,8-9H2,1H3
InChIKeyIMMSJOOPEYAIBA-UHFFFAOYSA-N
XLogP2.84
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 66116387
N-(thiophen-2-ylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673369
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
3-fluoro-N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60933579
N-(cyclopentylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 62071913
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(5-methyloxolan-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 82834065
6-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]pyridin-3-ol
CID 79782027

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 43673373) is N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is Cc1ccc(CNc2ccc(Cn3cncn3)cc2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is IMMSJOOPEYAIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-12-2-7-15(20-12)8-17-14-5-3-13(4-6-14)9-19-11-16-10-18-19/h2-7,10-11,17H,8-9H2,1H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 268.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 43673373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).