N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C17H26N4 — CID 63450959

IUPACN-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCC(C)CC(CC)Nc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C17H26N4/c1-5-12(3)10-15(6-2)19-16-9-7-8-14(11-16)17-18-13(4)20-21-17/h7-9,11-12,15,19H,5-6,10H2,1-4H3,(H,18,20,21)
InChIKeyWXSAQAMDAOIHBV-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.41
Rot. Bonds7

About N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 63450959) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID63450959
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC NameN-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCC(C)CC(CC)Nc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C17H26N4/c1-5-12(3)10-15(6-2)19-16-9-7-8-14(11-16)17-18-13(4)20-21-17/h7-9,11-12,15,19H,5-6,10H2,1-4H3,(H,18,20,21)
InChIKeyWXSAQAMDAOIHBV-UHFFFAOYSA-N
XLogP4.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 63450959) is N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is CCC(C)CC(CC)Nc1cccc(-c2n[nH]c(C)n2)c1.
What is the InChIKey of N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is WXSAQAMDAOIHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-5-12(3)10-15(6-2)19-16-9-7-8-14(11-16)17-18-13(4)20-21-17/h7-9,11-12,15,19H,5-6,10H2,1-4H3,(H,18,20,21).
What are the key properties of N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 286.42 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylheptan-3-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63450959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).