N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline

C21H26N4 — CID 71218565

IUPACN-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline
SMILESCCc1cc(-n2nncc2-c2ccc(NC)cc2)cc(CC)c1CC
InChIInChI=1S/C21H26N4/c1-5-15-12-19(13-16(6-2)20(15)7-3)25-21(14-23-24-25)17-8-10-18(22-4)11-9-17/h8-14,22H,5-7H2,1-4H3
InChIKeyAZXCOVDHFJQBHJ-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.66
Rot. Bonds6

About N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline

N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline (PubChem CID 71218565) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline
PubChem CID71218565
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC NameN-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline
SMILESCCc1cc(-n2nncc2-c2ccc(NC)cc2)cc(CC)c1CC
InChIInChI=1S/C21H26N4/c1-5-15-12-19(13-16(6-2)20(15)7-3)25-21(14-23-24-25)17-8-10-18(22-4)11-9-17/h8-14,22H,5-7H2,1-4H3
InChIKeyAZXCOVDHFJQBHJ-UHFFFAOYSA-N
XLogP4.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline?
The IUPAC name of N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline (CID 71218565) is N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline.
What is the SMILES notation for N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline?
The canonical SMILES for N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline is CCc1cc(-n2nncc2-c2ccc(NC)cc2)cc(CC)c1CC.
What is the InChIKey of N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline?
The InChIKey is AZXCOVDHFJQBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-5-15-12-19(13-16(6-2)20(15)7-3)25-21(14-23-24-25)17-8-10-18(22-4)11-9-17/h8-14,22H,5-7H2,1-4H3.
What are the key properties of N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline?
N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline has a molecular weight of 334.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(3,4,5-triethylphenyl)triazol-4-yl]aniline is sourced from PubChem (CID 71218565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).