N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole

C9H21N5 — CID 175431286

IUPACN',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole
SMILESCCN(CC)CCCN.c1nc[nH]n1
InChIInChI=1S/C7H18N2.C2H3N3/c1-3-9(4-2)7-5-6-8;1-3-2-5-4-1/h3-8H2,1-2H3;1-2H,(H,3,4,5)
InChIKeyMXWCKESKKBXVQO-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.48
Rot. Bonds5

About N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole

N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole (PubChem CID 175431286) has the molecular formula C9H21N5 and a molecular weight of 199.30 g/mol. Its IUPAC name is N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole.

Molecular Properties

Compound NameN',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole
PubChem CID175431286
Molecular FormulaC9H21N5
Molecular Weight199.30 g/mol
Exact Mass199.18
IUPAC NameN',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole
SMILESCCN(CC)CCCN.c1nc[nH]n1
InChIInChI=1S/C7H18N2.C2H3N3/c1-3-9(4-2)7-5-6-8;1-3-2-5-4-1/h3-8H2,1-2H3;1-2H,(H,3,4,5)
InChIKeyMXWCKESKKBXVQO-UHFFFAOYSA-N
XLogP0.48
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole?
The IUPAC name of N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole (CID 175431286) is N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole.
What is the SMILES notation for N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole?
The canonical SMILES for N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole is CCN(CC)CCCN.c1nc[nH]n1.
What is the InChIKey of N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole?
The InChIKey is MXWCKESKKBXVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2.C2H3N3/c1-3-9(4-2)7-5-6-8;1-3-2-5-4-1/h3-8H2,1-2H3;1-2H,(H,3,4,5).
What are the key properties of N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole?
N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole has a molecular weight of 199.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethylpropane-1,3-diamine;1H-1,2,4-triazole is sourced from PubChem (CID 175431286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).