N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline

C31H46N4 — CID 126566325

IUPACN-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
SMILESCC(C)(C)CC(C)(C)c1ccc(N(Cn2cncn2)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H46N4/c1-28(2,3)19-30(7,8)24-11-15-26(16-12-24)35(23-34-22-32-21-33-34)27-17-13-25(14-18-27)31(9,10)20-29(4,5)6/h11-18,21-22H,19-20,23H2,1-10H3
InChIKeyVLVYPZCSBZIMPE-UHFFFAOYSA-N
MW474.74 g/mol
LogP8.50
Rot. Bonds8

About N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline

N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline (PubChem CID 126566325) has the molecular formula C31H46N4 and a molecular weight of 474.74 g/mol. Its IUPAC name is N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
PubChem CID126566325
Molecular FormulaC31H46N4
Molecular Weight474.74 g/mol
Exact Mass474.37
IUPAC NameN-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline
SMILESCC(C)(C)CC(C)(C)c1ccc(N(Cn2cncn2)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C31H46N4/c1-28(2,3)19-30(7,8)24-11-15-26(16-12-24)35(23-34-22-32-21-33-34)27-17-13-25(14-18-27)31(9,10)20-29(4,5)6/h11-18,21-22H,19-20,23H2,1-10H3
InChIKeyVLVYPZCSBZIMPE-UHFFFAOYSA-N
XLogP8.50
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-1-(1,2,4-triazol-1-yl)methanamine;vanadium
CID 161276001
sodium 4-(2,4,4-trimethylpentan-2-yl)phenolate
CID 23688526
1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
1-phenyl-1,2-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]hydrazine
CID 175105922
CID 158792811
CID 158792811
acetylene;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 6455739
1,2,4-triazol-1-ylmethylsilane
CID 123456022
N-(4-hydroxyphenyl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 28788947
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
1-(4-chlorophenyl)-5,5-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 58921760
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989

Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The IUPAC name of N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline (CID 126566325) is N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline.
What is the SMILES notation for N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The canonical SMILES for N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline is CC(C)(C)CC(C)(C)c1ccc(N(Cn2cncn2)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
The InChIKey is VLVYPZCSBZIMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4/c1-28(2,3)19-30(7,8)24-11-15-26(16-12-24)35(23-34-22-32-21-33-34)27-17-13-25(14-18-27)31(9,10)20-29(4,5)6/h11-18,21-22H,19-20,23H2,1-10H3.
What are the key properties of N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline?
N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline has a molecular weight of 474.74 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-triazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]aniline is sourced from PubChem (CID 126566325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).