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

C8H16N4OS — CID 64814234

IUPAC1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
SMILESCc1nnc(SCCC(O)CN)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)2)14-4-3-7(13)5-9/h7,13H,3-5,9H2,1-2H3
InChIKeyKDRZTPIJNRMVJH-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.07
Rot. Bonds5

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

1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol (PubChem CID 64814234) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol.

Molecular Properties

Compound Name1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
PubChem CID64814234
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
SMILESCc1nnc(SCCC(O)CN)n1C
InChIInChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)2)14-4-3-7(13)5-9/h7,13H,3-5,9H2,1-2H3
InChIKeyKDRZTPIJNRMVJH-UHFFFAOYSA-N
XLogP-0.07
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
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

Analyze 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol with MolForge

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Related Compounds

3-(3,3-diethoxypropylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63627945
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
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
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
CID 64626239
2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol
CID 64806536
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
CID 63404886
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)sulfanyl]-2-methylpropan-2-ol
CID 64814233
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylhexan-3-amine
CID 106808403
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3,3-dimethylbutan-1-amine
CID 63538423
3-(5-chloropentylsulfanyl)-4,5-dimethyl-1,2,4-triazole
CID 63500035

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol?
The IUPAC name of 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol (CID 64814234) is 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol.
What is the SMILES notation for 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol?
The canonical SMILES for 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol is Cc1nnc(SCCC(O)CN)n1C.
What is the InChIKey of 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol?
The InChIKey is KDRZTPIJNRMVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6-10-11-8(12(6)2)14-4-3-7(13)5-9/h7,13H,3-5,9H2,1-2H3.
What are the key properties of 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol?
1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol has a molecular weight of 216.31 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol is sourced from PubChem (CID 64814234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).