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

C13H22N4OS — CID 43166338

IUPAC1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol
SMILESCCNCC(O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H22N4OS/c1-2-14-7-11(18)8-19-13-16-15-12(9-3-4-9)17(13)10-5-6-10/h9-11,14,18H,2-8H2,1H3
InChIKeyVDDLUYCJLQAZFJ-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.55
Rot. Bonds8

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

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol (PubChem CID 43166338) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol
PubChem CID43166338
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol
SMILESCCNCC(O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H22N4OS/c1-2-14-7-11(18)8-19-13-16-15-12(9-3-4-9)17(13)10-5-6-10/h9-11,14,18H,2-8H2,1H3
InChIKeyVDDLUYCJLQAZFJ-UHFFFAOYSA-N
XLogP1.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(ethylamino)propan-2-ol?
The IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol (CID 43166338) is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol.
What is the SMILES notation for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol?
The canonical SMILES for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol is CCNCC(O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol?
The InChIKey is VDDLUYCJLQAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-2-14-7-11(18)8-19-13-16-15-12(9-3-4-9)17(13)10-5-6-10/h9-11,14,18H,2-8H2,1H3.
What are the key properties of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol?
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-(ethylamino)propan-2-ol has a molecular weight of 282.41 g/mol, XLogP of 1.55, 8 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-(ethylamino)propan-2-ol is sourced from PubChem (CID 43166338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).