4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol

C14H24N4OS — CID 64805943

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
SMILESCNC(C)(CO)CCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H24N4OS/c1-14(9-19,15-2)7-8-20-13-17-16-12(10-3-4-10)18(13)11-5-6-11/h10-11,15,19H,3-9H2,1-2H3
InChIKeyFACYEKKPXWPAJR-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.94
Rot. Bonds8

About 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol (PubChem CID 64805943) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
PubChem CID64805943
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
SMILESCNC(C)(CO)CCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H24N4OS/c1-14(9-19,15-2)7-8-20-13-17-16-12(10-3-4-10)18(13)11-5-6-11/h10-11,15,19H,3-9H2,1-2H3
InChIKeyFACYEKKPXWPAJR-UHFFFAOYSA-N
XLogP1.94
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol (CID 64805943) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol is CNC(C)(CO)CCSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
The InChIKey is FACYEKKPXWPAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-14(9-19,15-2)7-8-20-13-17-16-12(10-3-4-10)18(13)11-5-6-11/h10-11,15,19H,3-9H2,1-2H3.
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol has a molecular weight of 296.44 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol is sourced from PubChem (CID 64805943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).