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

C14H24N4OS — CID 43343271

IUPAC1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H24N4OS/c1-2-7-15-8-12(19)9-20-14-17-16-13(10-3-4-10)18(14)11-5-6-11/h10-12,15,19H,2-9H2,1H3
InChIKeyHNTOKRKREKDSLB-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.94
Rot. Bonds9

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

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol (PubChem CID 43343271) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
PubChem CID43343271
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H24N4OS/c1-2-7-15-8-12(19)9-20-14-17-16-13(10-3-4-10)18(14)11-5-6-11/h10-12,15,19H,2-9H2,1H3
InChIKeyHNTOKRKREKDSLB-UHFFFAOYSA-N
XLogP1.94
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

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 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol (CID 43343271) is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The InChIKey is HNTOKRKREKDSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-2-7-15-8-12(19)9-20-14-17-16-13(10-3-4-10)18(14)11-5-6-11/h10-12,15,19H,2-9H2,1H3.
What are the key properties of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol has a molecular weight of 296.44 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43343271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).