1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol

C10H20N4OS — CID 104604840

IUPAC1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
SMILESCn1ncnc1SCCCCC(C)(O)CN
InChIInChI=1S/C10H20N4OS/c1-10(15,7-11)5-3-4-6-16-9-12-8-13-14(9)2/h8,15H,3-7,11H2,1-2H3
InChIKeyVJRGJOZAEHWMDK-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.79
Rot. Bonds7

About 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol

1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol (PubChem CID 104604840) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol.

Molecular Properties

Compound Name1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
PubChem CID104604840
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
SMILESCn1ncnc1SCCCCC(C)(O)CN
InChIInChI=1S/C10H20N4OS/c1-10(15,7-11)5-3-4-6-16-9-12-8-13-14(9)2/h8,15H,3-7,11H2,1-2H3
InChIKeyVJRGJOZAEHWMDK-UHFFFAOYSA-N
XLogP0.79
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol with MolForge

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Related Compounds

3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
CID 106811670
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 104603903
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
CID 104603842
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
2-methyl-2-(methylamino)-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604816
2,2-dimethyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 104603232
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol
CID 64814027
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604822
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
CID 104604049

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol?
The IUPAC name of 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol (CID 104604840) is 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol.
What is the SMILES notation for 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol?
The canonical SMILES for 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol is Cn1ncnc1SCCCCC(C)(O)CN.
What is the InChIKey of 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol?
The InChIKey is VJRGJOZAEHWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-10(15,7-11)5-3-4-6-16-9-12-8-13-14(9)2/h8,15H,3-7,11H2,1-2H3.
What are the key properties of 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol?
1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol has a molecular weight of 244.36 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol is sourced from PubChem (CID 104604840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).