N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine

C13H24N8 — CID 54576747

IUPACN,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine
SMILESCCN(CC)CCCN(Cn1cncn1)Cn1cncn1
InChIInChI=1S/C13H24N8/c1-3-18(4-2)6-5-7-19(12-20-10-14-8-16-20)13-21-11-15-9-17-21/h8-11H,3-7,12-13H2,1-2H3
InChIKeyJFUWVXLGULYGML-UHFFFAOYSA-N
MW292.39 g/mol
LogP0.52
Rot. Bonds10

About N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine

N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine (PubChem CID 54576747) has the molecular formula C13H24N8 and a molecular weight of 292.39 g/mol. Its IUPAC name is N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine
PubChem CID54576747
Molecular FormulaC13H24N8
Molecular Weight292.39 g/mol
Exact Mass292.21
IUPAC NameN,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine
SMILESCCN(CC)CCCN(Cn1cncn1)Cn1cncn1
InChIInChI=1S/C13H24N8/c1-3-18(4-2)6-5-7-19(12-20-10-14-8-16-20)13-21-11-15-9-17-21/h8-11H,3-7,12-13H2,1-2H3
InChIKeyJFUWVXLGULYGML-UHFFFAOYSA-N
XLogP0.52
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine?
The IUPAC name of N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine (CID 54576747) is N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine is CCN(CC)CCCN(Cn1cncn1)Cn1cncn1.
What is the InChIKey of N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine?
The InChIKey is JFUWVXLGULYGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N8/c1-3-18(4-2)6-5-7-19(12-20-10-14-8-16-20)13-21-11-15-9-17-21/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine?
N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine has a molecular weight of 292.39 g/mol, XLogP of 0.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N',N'-bis(1,2,4-triazol-1-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 54576747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).