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

C13H22N4O2S — CID 114370067

IUPAC3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
SMILESCOCC(N)C(CO)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H22N4O2S/c1-19-7-10(14)11(6-18)20-13-16-15-12(8-2-3-8)17(13)9-4-5-9/h8-11,18H,2-7,14H2,1H3
InChIKeyVAXFUIIOFKMLAB-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.92
Rot. Bonds8

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

3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol (PubChem CID 114370067) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
PubChem CID114370067
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
SMILESCOCC(N)C(CO)Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H22N4O2S/c1-19-7-10(14)11(6-18)20-13-16-15-12(8-2-3-8)17(13)9-4-5-9/h8-11,18H,2-7,14H2,1H3
InChIKeyVAXFUIIOFKMLAB-UHFFFAOYSA-N
XLogP0.92
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
The IUPAC name of 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol (CID 114370067) is 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
The canonical SMILES for 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol is COCC(N)C(CO)Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
The InChIKey is VAXFUIIOFKMLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-19-7-10(14)11(6-18)20-13-16-15-12(8-2-3-8)17(13)9-4-5-9/h8-11,18H,2-7,14H2,1H3.
What are the key properties of 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol has a molecular weight of 298.41 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol is sourced from PubChem (CID 114370067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).