[3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine

C33H50N4 — CID 126601316

IUPAC[3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine
SMILESCCCCCCCCCc1ccc(-c2nnc(-c3ccc(CCCCCCCCC)cc3)n2CN)cc1
InChIInChI=1S/C33H50N4/c1-3-5-7-9-11-13-15-17-28-19-23-30(24-20-28)32-35-36-33(37(32)27-34)31-25-21-29(22-26-31)18-16-14-12-10-8-6-4-2/h19-26H,3-18,27,34H2,1-2H3
InChIKeyALPUPMMMTWCODR-UHFFFAOYSA-N
MW502.79 g/mol
LogP9.11
Rot. Bonds19

About [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine

[3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine (PubChem CID 126601316) has the molecular formula C33H50N4 and a molecular weight of 502.79 g/mol. Its IUPAC name is [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine.

Molecular Properties

Compound Name[3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine
PubChem CID126601316
Molecular FormulaC33H50N4
Molecular Weight502.79 g/mol
Exact Mass502.40
IUPAC Name[3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine
SMILESCCCCCCCCCc1ccc(-c2nnc(-c3ccc(CCCCCCCCC)cc3)n2CN)cc1
InChIInChI=1S/C33H50N4/c1-3-5-7-9-11-13-15-17-28-19-23-30(24-20-28)32-35-36-33(37(32)27-34)31-25-21-29(22-26-31)18-16-14-12-10-8-6-4-2/h19-26H,3-18,27,34H2,1-2H3
InChIKeyALPUPMMMTWCODR-UHFFFAOYSA-N
XLogP9.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-octylbenzene
CID 11052746
1-butyl-4-nonylbenzene
CID 59545302
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2-(4-hexylphenyl)-5-(4-propylphenyl)-1,3,4-thiadiazole
CID 54340876
2-(4-octylphenyl)-5-[6-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]-1,2,4,5-tetrazin-3-yl]-1,3,4-oxadiazole
CID 10651109
(3,5-didecyl-1,2,4-triazol-4-yl)methanamine
CID 126601324
1-pentadecyl-4-phenylbenzene
CID 57166115
4-dodecylaniline;nonadecane
CID 155059812
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine?
The IUPAC name of [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine (CID 126601316) is [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine.
What is the SMILES notation for [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine?
The canonical SMILES for [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine is CCCCCCCCCc1ccc(-c2nnc(-c3ccc(CCCCCCCCC)cc3)n2CN)cc1.
What is the InChIKey of [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine?
The InChIKey is ALPUPMMMTWCODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4/c1-3-5-7-9-11-13-15-17-28-19-23-30(24-20-28)32-35-36-33(37(32)27-34)31-25-21-29(22-26-31)18-16-14-12-10-8-6-4-2/h19-26H,3-18,27,34H2,1-2H3.
What are the key properties of [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine?
[3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine has a molecular weight of 502.79 g/mol, XLogP of 9.11, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-nonylphenyl)-1,2,4-triazol-4-yl]methanamine is sourced from PubChem (CID 126601316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).