(1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine

C12H21N7O — CID 164634458

IUPAC(1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1ncnc1CN[C@@H](C)c1nncn1CCOC
InChIInChI=1S/C12H21N7O/c1-4-19-11(14-8-16-19)7-13-10(2)12-17-15-9-18(12)5-6-20-3/h8-10,13H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyGDLQWPLLGHMSPH-JTQLQIEISA-N
MW279.35 g/mol
LogP0.39
Rot. Bonds8

About (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine

(1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 164634458) has the molecular formula C12H21N7O and a molecular weight of 279.35 g/mol. Its IUPAC name is (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID164634458
Molecular FormulaC12H21N7O
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name(1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCCn1ncnc1CN[C@@H](C)c1nncn1CCOC
InChIInChI=1S/C12H21N7O/c1-4-19-11(14-8-16-19)7-13-10(2)12-17-15-9-18(12)5-6-20-3/h8-10,13H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyGDLQWPLLGHMSPH-JTQLQIEISA-N
XLogP0.39
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine (CID 164634458) is (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine is CCn1ncnc1CN[C@@H](C)c1nncn1CCOC.
What is the InChIKey of (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is GDLQWPLLGHMSPH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N7O/c1-4-19-11(14-8-16-19)7-13-10(2)12-17-15-9-18(12)5-6-20-3/h8-10,13H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine?
(1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 279.35 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 164634458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).