1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol

C9H18N4OS — CID 64814027

IUPAC1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol
SMILESCC(O)(CN)CCCCSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-9(14,6-10)4-2-3-5-15-8-11-7-12-13-8/h7,14H,2-6,10H2,1H3,(H,11,12,13)
InChIKeyKWVKZKBJOUWQSN-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.78
Rot. Bonds7

About 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol

1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol (PubChem CID 64814027) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol.

Molecular Properties

Compound Name1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol
PubChem CID64814027
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol
SMILESCC(O)(CN)CCCCSc1ncn[nH]1
InChIInChI=1S/C9H18N4OS/c1-9(14,6-10)4-2-3-5-15-8-11-7-12-13-8/h7,14H,2-6,10H2,1H3,(H,11,12,13)
InChIKeyKWVKZKBJOUWQSN-UHFFFAOYSA-N
XLogP0.78
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol?
The IUPAC name of 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol (CID 64814027) is 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol.
What is the SMILES notation for 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol?
The canonical SMILES for 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol is CC(O)(CN)CCCCSc1ncn[nH]1.
What is the InChIKey of 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol?
The InChIKey is KWVKZKBJOUWQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-9(14,6-10)4-2-3-5-15-8-11-7-12-13-8/h7,14H,2-6,10H2,1H3,(H,11,12,13).
What are the key properties of 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol?
1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol has a molecular weight of 230.34 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol is sourced from PubChem (CID 64814027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).