1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol

C8H16N4OS — CID 64814233

IUPAC1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol
SMILESCc1nnc(SCC(C)(O)CN)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-7(12(6)3)14-5-8(2,13)4-9/h13H,4-5,9H2,1-3H3
InChIKeyPFVZTZNJFDYLNJ-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.07
Rot. Bonds4

About 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol

1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol (PubChem CID 64814233) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol
PubChem CID64814233
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol
SMILESCc1nnc(SCC(C)(O)CN)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-7(12(6)3)14-5-8(2,13)4-9/h13H,4-5,9H2,1-3H3
InChIKeyPFVZTZNJFDYLNJ-UHFFFAOYSA-N
XLogP-0.07
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255504
1-amino-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropan-2-ol
CID 66001057
2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol
CID 64806536
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-1-amine
CID 63538423
1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 64814234
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide
CID 63466569
ethyl 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethyl-3-oxobutanoate
CID 113369858
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 63918705
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 76999861
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 63539459
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol?
The IUPAC name of 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol (CID 64814233) is 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol is Cc1nnc(SCC(C)(O)CN)n1C.
What is the InChIKey of 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol?
The InChIKey is PFVZTZNJFDYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6-10-11-7(12(6)3)14-5-8(2,13)4-9/h13H,4-5,9H2,1-3H3.
What are the key properties of 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol?
1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol has a molecular weight of 216.31 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol is sourced from PubChem (CID 64814233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).