4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline

C26H29N5 — CID 143240835

IUPAC4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCc1cccc(C(Nc2ccc(CN)cc2)c2nc(-c3ccccc3C)nn2C)c1
InChIInChI=1S/C26H29N5/c1-4-19-9-7-10-21(16-19)24(28-22-14-12-20(17-27)13-15-22)26-29-25(30-31(26)3)23-11-6-5-8-18(23)2/h5-16,24,28H,4,17,27H2,1-3H3
InChIKeyBDAWDHSGOOBZLQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.01
Rot. Bonds7

About 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline

4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 143240835) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
PubChem CID143240835
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline
SMILESCCc1cccc(C(Nc2ccc(CN)cc2)c2nc(-c3ccccc3C)nn2C)c1
InChIInChI=1S/C26H29N5/c1-4-19-9-7-10-21(16-19)24(28-22-14-12-20(17-27)13-15-22)26-29-25(30-31(26)3)23-11-6-5-8-18(23)2/h5-16,24,28H,4,17,27H2,1-3H3
InChIKeyBDAWDHSGOOBZLQ-UHFFFAOYSA-N
XLogP5.01
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The IUPAC name of 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline (CID 143240835) is 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The canonical SMILES for 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline is CCc1cccc(C(Nc2ccc(CN)cc2)c2nc(-c3ccccc3C)nn2C)c1.
What is the InChIKey of 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
The InChIKey is BDAWDHSGOOBZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1-4-19-9-7-10-21(16-19)24(28-22-14-12-20(17-27)13-15-22)26-29-25(30-31(26)3)23-11-6-5-8-18(23)2/h5-16,24,28H,4,17,27H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline?
4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 411.55 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(3-ethylphenyl)-[2-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 143240835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).