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

C13H22N6 — CID 164639706

IUPAC(1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC(C)Cn1ncnc1CN[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C13H22N6/c1-10(2)7-19-13(15-9-17-19)6-14-11(3)12-5-16-18(4)8-12/h5,8-11,14H,6-7H2,1-4H3/t11-/m0/s1
InChIKeyXDANSEBMYAQBRI-NSHDSACASA-N
MW262.36 g/mol
LogP1.52
Rot. Bonds6

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

(1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 164639706) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID164639706
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC Name(1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC(C)Cn1ncnc1CN[C@@H](C)c1cnn(C)c1
InChIInChI=1S/C13H22N6/c1-10(2)7-19-13(15-9-17-19)6-14-11(3)12-5-16-18(4)8-12/h5,8-11,14H,6-7H2,1-4H3/t11-/m0/s1
InChIKeyXDANSEBMYAQBRI-NSHDSACASA-N
XLogP1.52
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine (CID 164639706) is (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine is CC(C)Cn1ncnc1CN[C@@H](C)c1cnn(C)c1.
What is the InChIKey of (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is XDANSEBMYAQBRI-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N6/c1-10(2)7-19-13(15-9-17-19)6-14-11(3)12-5-16-18(4)8-12/h5,8-11,14H,6-7H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
(1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 262.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 164639706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).