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

C9H18N4O — CID 54488236

IUPAC(1S,2R)-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+/m1/s1
InChIKeyXTWPQYBSRFDBMB-SFYZADRCSA-N
MW198.27 g/mol
LogP0.22
Rot. Bonds4

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

(1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol (PubChem CID 54488236) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol
PubChem CID54488236
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name(1S,2R)-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+/m1/s1
InChIKeyXTWPQYBSRFDBMB-SFYZADRCSA-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 (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
The IUPAC name of (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol (CID 54488236) is (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol.
What is the SMILES notation for (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
The canonical SMILES for (1S,2R)-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 (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
The InChIKey is XTWPQYBSRFDBMB-SFYZADRCSA-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+/m1/s1.
What are the key properties of (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol?
(1S,2R)-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 (1S,2R)-2-amino-4-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-1-ol is sourced from PubChem (CID 54488236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).