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

C15H26N4OS — CID 64805535

IUPAC5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol
SMILESCNC(C)(CO)CCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H26N4OS/c1-15(10-20,16-2)8-3-9-21-14-18-17-13(11-4-5-11)19(14)12-6-7-12/h11-12,16,20H,3-10H2,1-2H3
InChIKeyIYARGKBXIXWXEP-UHFFFAOYSA-N
MW310.47 g/mol
LogP2.33
Rot. Bonds9

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

5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol (PubChem CID 64805535) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol.

Molecular Properties

Compound Name5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol
PubChem CID64805535
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol
SMILESCNC(C)(CO)CCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H26N4OS/c1-15(10-20,16-2)8-3-9-21-14-18-17-13(11-4-5-11)19(14)12-6-7-12/h11-12,16,20H,3-10H2,1-2H3
InChIKeyIYARGKBXIXWXEP-UHFFFAOYSA-N
XLogP2.33
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol?
The IUPAC name of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol (CID 64805535) is 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol.
What is the SMILES notation for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol?
The canonical SMILES for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol is CNC(C)(CO)CCCSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol?
The InChIKey is IYARGKBXIXWXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-15(10-20,16-2)8-3-9-21-14-18-17-13(11-4-5-11)19(14)12-6-7-12/h11-12,16,20H,3-10H2,1-2H3.
What are the key properties of 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol?
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol has a molecular weight of 310.47 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentan-1-ol is sourced from PubChem (CID 64805535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).