(1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol

C9H18N4O — CID 70041793

IUPAC(1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol
SMILESCC(C)C[C@H](N)[C@@H](O)c1ncnn1C
InChIInChI=1S/C9H18N4O/c1-6(2)4-7(10)8(14)9-11-5-12-13(9)3/h5-8,14H,4,10H2,1-3H3/t7-,8+/m0/s1
InChIKeyXTWPQYBSRFDBMB-JGVFFNPUSA-N
MW198.27 g/mol
LogP0.22
Rot. Bonds4

About (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol

(1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol (PubChem CID 70041793) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol
PubChem CID70041793
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name(1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol
SMILESCC(C)C[C@H](N)[C@@H](O)c1ncnn1C
InChIInChI=1S/C9H18N4O/c1-6(2)4-7(10)8(14)9-11-5-12-13(9)3/h5-8,14H,4,10H2,1-3H3/t7-,8+/m0/s1
InChIKeyXTWPQYBSRFDBMB-JGVFFNPUSA-N
XLogP0.22
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
The IUPAC name of (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol (CID 70041793) is (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol.
What is the SMILES notation for (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
The canonical SMILES for (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol is CC(C)C[C@H](N)[C@@H](O)c1ncnn1C.
What is the InChIKey of (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
The InChIKey is XTWPQYBSRFDBMB-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18N4O/c1-6(2)4-7(10)8(14)9-11-5-12-13(9)3/h5-8,14H,4,10H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
(1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol has a molecular weight of 198.27 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol is sourced from PubChem (CID 70041793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).