3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine

C12H25N5 — CID 115346632

IUPAC3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCCNC(CCN(C)C)Cc1ncnn1CC
InChIInChI=1S/C12H25N5/c1-5-13-11(7-8-16(3)4)9-12-14-10-15-17(12)6-2/h10-11,13H,5-9H2,1-4H3
InChIKeyNPMXJAUBQSFVON-UHFFFAOYSA-N
MW239.37 g/mol
LogP0.77
Rot. Bonds8

About 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine

3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 115346632) has the molecular formula C12H25N5 and a molecular weight of 239.37 g/mol. Its IUPAC name is 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID115346632
Molecular FormulaC12H25N5
Molecular Weight239.37 g/mol
Exact Mass239.21
IUPAC Name3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCCNC(CCN(C)C)Cc1ncnn1CC
InChIInChI=1S/C12H25N5/c1-5-13-11(7-8-16(3)4)9-12-14-10-15-17(12)6-2/h10-11,13H,5-9H2,1-4H3
InChIKeyNPMXJAUBQSFVON-UHFFFAOYSA-N
XLogP0.77
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclobutyl-N-ethyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 103169001
1-N,1-N,3-N-triethyl-4-(2-methyl-1,2,4-triazol-3-yl)butane-1,3-diamine
CID 79086953
4-ethoxy-N-ethyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105162685
N-ethyl-5,5,5-trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 79954945
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66098442
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
CID 66070995
1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-ylhydrazine
CID 105245744
1-(2-ethyl-1,2,4-triazol-3-yl)-N-methylheptan-2-amine
CID 105002201
3-ethoxy-N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-amine
CID 116718086
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312096
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methoxypentan-2-amine
CID 116715785
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-N-ethyl-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346602

Frequently Asked Questions

What is the IUPAC name of 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine (CID 115346632) is 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine is CCNC(CCN(C)C)Cc1ncnn1CC.
What is the InChIKey of 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is NPMXJAUBQSFVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5/c1-5-13-11(7-8-16(3)4)9-12-14-10-15-17(12)6-2/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 239.37 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 115346632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).