N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine

C12H25N5 — CID 745893

IUPACN-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1n[nH]c(CN(CC)CC)n1
InChIInChI=1S/C12H25N5/c1-5-16(6-2)9-11-13-12(15-14-11)10-17(7-3)8-4/h5-10H2,1-4H3,(H,13,14,15)
InChIKeyNWHWOYLAVCNOFU-UHFFFAOYSA-N
MW239.37 g/mol
LogP1.49
Rot. Bonds8

About N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine

N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine (PubChem CID 745893) has the molecular formula C12H25N5 and a molecular weight of 239.37 g/mol. Its IUPAC name is N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine
PubChem CID745893
Molecular FormulaC12H25N5
Molecular Weight239.37 g/mol
Exact Mass239.21
IUPAC NameN-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1n[nH]c(CN(CC)CC)n1
InChIInChI=1S/C12H25N5/c1-5-16(6-2)9-11-13-12(15-14-11)10-17(7-3)8-4/h5-10H2,1-4H3,(H,13,14,15)
InChIKeyNWHWOYLAVCNOFU-UHFFFAOYSA-N
XLogP1.49
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine (CID 745893) is N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1n[nH]c(CN(CC)CC)n1.
What is the InChIKey of N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine?
The InChIKey is NWHWOYLAVCNOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5/c1-5-16(6-2)9-11-13-12(15-14-11)10-17(7-3)8-4/h5-10H2,1-4H3,(H,13,14,15).
What are the key properties of N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine?
N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine has a molecular weight of 239.37 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(diethylaminomethyl)-1H-1,2,4-triazol-5-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 745893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).