3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol

C7H14N4O2S — CID 114370036

IUPAC3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESCOCC(N)C(CO)Sc1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-13-3-5(8)6(2-12)14-7-9-4-10-11-7/h4-6,12H,2-3,8H2,1H3,(H,9,10,11)
InChIKeyFUAZIFPSYBPKNX-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.77
Rot. Bonds6

About 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol

3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (PubChem CID 114370036) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
PubChem CID114370036
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol
SMILESCOCC(N)C(CO)Sc1ncn[nH]1
InChIInChI=1S/C7H14N4O2S/c1-13-3-5(8)6(2-12)14-7-9-4-10-11-7/h4-6,12H,2-3,8H2,1H3,(H,9,10,11)
InChIKeyFUAZIFPSYBPKNX-UHFFFAOYSA-N
XLogP-0.77
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The IUPAC name of 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol (CID 114370036) is 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol.
What is the SMILES notation for 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The canonical SMILES for 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is COCC(N)C(CO)Sc1ncn[nH]1.
What is the InChIKey of 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
The InChIKey is FUAZIFPSYBPKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-13-3-5(8)6(2-12)14-7-9-4-10-11-7/h4-6,12H,2-3,8H2,1H3,(H,9,10,11).
What are the key properties of 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol?
3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol has a molecular weight of 218.28 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-ol is sourced from PubChem (CID 114370036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).