N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine

C17H31N7 — CID 23314140

IUPACN-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNC(n1cncn1)n1cncn1
InChIInChI=1S/C17H31N7/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(23-15-18-13-21-23)24-16-19-14-22-24/h13-17,20H,2-12H2,1H3
InChIKeyJQMBYOFFGLNLRS-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.38
Rot. Bonds14

About N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine

N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine (PubChem CID 23314140) has the molecular formula C17H31N7 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine.

Molecular Properties

Compound NameN-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine
PubChem CID23314140
Molecular FormulaC17H31N7
Molecular Weight333.48 g/mol
Exact Mass333.26
IUPAC NameN-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine
SMILESCCCCCCCCCCCCNC(n1cncn1)n1cncn1
InChIInChI=1S/C17H31N7/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(23-15-18-13-21-23)24-16-19-14-22-24/h13-17,20H,2-12H2,1H3
InChIKeyJQMBYOFFGLNLRS-UHFFFAOYSA-N
XLogP3.38
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine?
The IUPAC name of N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine (CID 23314140) is N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine.
What is the SMILES notation for N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine?
The canonical SMILES for N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine is CCCCCCCCCCCCNC(n1cncn1)n1cncn1.
What is the InChIKey of N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine?
The InChIKey is JQMBYOFFGLNLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(23-15-18-13-21-23)24-16-19-14-22-24/h13-17,20H,2-12H2,1H3.
What are the key properties of N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine?
N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine has a molecular weight of 333.48 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(1,2,4-triazol-1-yl)methyl]dodecan-1-amine is sourced from PubChem (CID 23314140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).