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

C19H27N5O2S — CID 7799625

IUPAC[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C19H27N5O2S/c1-12(2)15-7-6-13(3)9-16(15)26-17(25)11-27-19-23-22-18(24(19)20)14-5-4-8-21-10-14/h4-5,8,10,12-13,15-16H,6-7,9,11,20H2,1-3H3/t13-,15-,16+/m0/s1
InChIKeyMWVSDEFAFMMOFI-CWRNSKLLSA-N
MW389.53 g/mol
LogP3.15
Rot. Bonds6

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

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 7799625) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID7799625
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C19H27N5O2S/c1-12(2)15-7-6-13(3)9-16(15)26-17(25)11-27-19-23-22-18(24(19)20)14-5-4-8-21-10-14/h4-5,8,10,12-13,15-16H,6-7,9,11,20H2,1-3H3/t13-,15-,16+/m0/s1
InChIKeyMWVSDEFAFMMOFI-CWRNSKLLSA-N
XLogP3.15
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

[(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
(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-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
[(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-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11918445
[(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,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-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926039
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926041
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98298671
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7992885

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [(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) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2cccnc2)n1N.
What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is MWVSDEFAFMMOFI-CWRNSKLLSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-12(2)15-7-6-13(3)9-16(15)26-17(25)11-27-19-23-22-18(24(19)20)14-5-4-8-21-10-14/h4-5,8,10,12-13,15-16H,6-7,9,11,20H2,1-3H3/t13-,15-,16+/m0/s1.
What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 389.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 7799625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).