6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one

C14H21N3OS — CID 43794022

IUPAC6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
SMILESCC(=O)CCCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H21N3OS/c1-10(18)4-2-3-9-19-14-16-15-13(11-5-6-11)17(14)12-7-8-12/h11-12H,2-9H2,1H3
InChIKeyHJLRZTUGDZFPBE-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.34
Rot. Bonds8

About 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one

6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one (PubChem CID 43794022) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one.

Molecular Properties

Compound Name6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
PubChem CID43794022
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one
SMILESCC(=O)CCCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H21N3OS/c1-10(18)4-2-3-9-19-14-16-15-13(11-5-6-11)17(14)12-7-8-12/h11-12H,2-9H2,1H3
InChIKeyHJLRZTUGDZFPBE-UHFFFAOYSA-N
XLogP3.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one with MolForge

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Related Compounds

N-carbamoyl-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135790
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17483257
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoic acid
CID 63035364
2-[[5-cyclopropyl-4-(4-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61470083
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)butanoic acid
CID 63035182
methyl 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)butanoate
CID 63035363
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 78836341
(3R)-3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 51675581
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,3-dimethylbutan-1-amine
CID 62577706
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 8971160
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropanoic acid
CID 63099437
1-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]imidazolidin-2-one
CID 9360738

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one?
The IUPAC name of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one (CID 43794022) is 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one.
What is the SMILES notation for 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one?
The canonical SMILES for 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one is CC(=O)CCCCSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one?
The InChIKey is HJLRZTUGDZFPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10(18)4-2-3-9-19-14-16-15-13(11-5-6-11)17(14)12-7-8-12/h11-12H,2-9H2,1H3.
What are the key properties of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one?
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one has a molecular weight of 279.41 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-one is sourced from PubChem (CID 43794022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).