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

C16H24N4 — CID 60935756

IUPACN-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCCCCCNc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C16H24N4/c1-3-4-5-6-7-11-17-15-10-8-9-14(12-15)16-18-13(2)19-20-16/h8-10,12,17H,3-7,11H2,1-2H3,(H,18,19,20)
InChIKeyHNMTZPSOJUXLGM-UHFFFAOYSA-N
MW272.40 g/mol
LogP4.16
Rot. Bonds8

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

N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 60935756) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID60935756
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCCCCCNc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C16H24N4/c1-3-4-5-6-7-11-17-15-10-8-9-14(12-15)16-18-13(2)19-20-16/h8-10,12,17H,3-7,11H2,1-2H3,(H,18,19,20)
InChIKeyHNMTZPSOJUXLGM-UHFFFAOYSA-N
XLogP4.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]octanamide
CID 60552910
N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 106675384
N-(2-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865337
N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935634
N-pentyl-3-(1H-pyrazol-5-yl)aniline
CID 43745298
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060219
N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 66412154
N-(furan-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865266
N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935874
N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60936009
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209

Frequently Asked Questions

What is the IUPAC name of N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 60935756) is N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is CCCCCCCNc1cccc(-c2n[nH]c(C)n2)c1.
What is the InChIKey of N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is HNMTZPSOJUXLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-3-4-5-6-7-11-17-15-10-8-9-14(12-15)16-18-13(2)19-20-16/h8-10,12,17H,3-7,11H2,1-2H3,(H,18,19,20).
What are the key properties of N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 272.40 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 60935756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).