(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C17H28N4O2S — CID 16597313

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2nnc(C3CC3)n2N)C1
InChIInChI=1S/C17H28N4O2S/c1-10(2)13-7-4-11(3)8-14(13)23-15(22)9-24-17-20-19-16(21(17)18)12-5-6-12/h10-14H,4-9,18H2,1-3H3
InChIKeyMLBNGRHHQTXCAF-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.97
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 16597313) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID16597313
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2nnc(C3CC3)n2N)C1
InChIInChI=1S/C17H28N4O2S/c1-10(2)13-7-4-11(3)8-14(13)23-15(22)9-24-17-20-19-16(21(17)18)12-5-6-12/h10-14H,4-9,18H2,1-3H3
InChIKeyMLBNGRHHQTXCAF-UHFFFAOYSA-N
XLogP2.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60601711
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2363213
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7799625
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 25423153
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374374
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 55319677
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930509
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930511
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7897484
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 16597313) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC1CCC(C(C)C)C(OC(=O)CSc2nnc(C3CC3)n2N)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is MLBNGRHHQTXCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-10(2)13-7-4-11(3)8-14(13)23-15(22)9-24-17-20-19-16(21(17)18)12-5-6-12/h10-14H,4-9,18H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 352.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 16597313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).