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

C10H20N4OS — CID 106811670

IUPAC3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
SMILESCCC(O)(CN)CCCSc1ncnn1C
InChIInChI=1S/C10H20N4OS/c1-3-10(15,7-11)5-4-6-16-9-12-8-13-14(9)2/h8,15H,3-7,11H2,1-2H3
InChIKeyYWAQYWFCOIYWSY-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.79
Rot. Bonds7

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

3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol (PubChem CID 106811670) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
PubChem CID106811670
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
SMILESCCC(O)(CN)CCCSc1ncnn1C
InChIInChI=1S/C10H20N4OS/c1-3-10(15,7-11)5-4-6-16-9-12-8-13-14(9)2/h8,15H,3-7,11H2,1-2H3
InChIKeyYWAQYWFCOIYWSY-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'}

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Related Compounds

1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
CID 104604840
2,2-dimethyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanimidamide
CID 104603232
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
2-methyl-2-(methylamino)-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604816
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
2-(ethylamino)-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanamide
CID 104603842
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 104603903
2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604822
3-(aminomethyl)-6-(4-tert-butylphenyl)sulfanylhexan-3-ol
CID 106811630
2-(ethylamino)-2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104603871

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol (CID 106811670) is 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol is CCC(O)(CN)CCCSc1ncnn1C.
What is the InChIKey of 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol?
The InChIKey is YWAQYWFCOIYWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-3-10(15,7-11)5-4-6-16-9-12-8-13-14(9)2/h8,15H,3-7,11H2,1-2H3.
What are the key properties of 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol?
3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-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 3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol is sourced from PubChem (CID 106811670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).