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

C19H31N3O2S — CID 60601711

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC2CC(C)CCC2C(C)C)nnc1C1CC1
InChIInChI=1S/C19H31N3O2S/c1-5-22-18(14-7-8-14)20-21-19(22)25-11-17(23)24-16-10-13(4)6-9-15(16)12(2)3/h12-16H,5-11H2,1-4H3
InChIKeyROJVJHQQILRLJI-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.27
Rot. Bonds7

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

(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 60601711) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID60601711
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC2CC(C)CCC2C(C)C)nnc1C1CC1
InChIInChI=1S/C19H31N3O2S/c1-5-22-18(14-7-8-14)20-21-19(22)25-11-17(23)24-16-10-13(4)6-9-15(16)12(2)3/h12-16H,5-11H2,1-4H3
InChIKeyROJVJHQQILRLJI-UHFFFAOYSA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16597313
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11918445
[(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-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
(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-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 11892607
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 60601711) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OC2CC(C)CCC2C(C)C)nnc1C1CC1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is ROJVJHQQILRLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-5-22-18(14-7-8-14)20-21-19(22)25-11-17(23)24-16-10-13(4)6-9-15(16)12(2)3/h12-16H,5-11H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 365.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 60601711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).