2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline

C17H18N4 — CID 82568607

IUPAC2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-c2n[nH]c(CCc3ccccc3)n2)cc1N
InChIInChI=1S/C17H18N4/c1-12-7-9-14(11-15(12)18)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,18H2,1H3,(H,19,20,21)
InChIKeyHUKAFIFQAHEZCR-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.15
Rot. Bonds4

About 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline

2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568607) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568607
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESCc1ccc(-c2n[nH]c(CCc3ccccc3)n2)cc1N
InChIInChI=1S/C17H18N4/c1-12-7-9-14(11-15(12)18)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,18H2,1H3,(H,19,20,21)
InChIKeyHUKAFIFQAHEZCR-UHFFFAOYSA-N
XLogP3.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
5-[2-(4-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole
CID 62504307
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,4-triazol-4-yl)pyridine
CID 56711620
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436
5-[(3,4-dimethylphenyl)methyl]-3-phenyl-1H-1,2,4-triazole
CID 62539638
2-methyl-5-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487194
2-chloro-5-[5-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568721
5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-2-methylaniline
CID 66487206
5-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-chloroaniline
CID 82568732

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82568607) is 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline is Cc1ccc(-c2n[nH]c(CCc3ccccc3)n2)cc1N.
What is the InChIKey of 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is HUKAFIFQAHEZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-12-7-9-14(11-15(12)18)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,18H2,1H3,(H,19,20,21).
What are the key properties of 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline?
2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 278.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).