methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate

C9H8ClN5O2S — CID 62865450

IUPACmethyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C9H8ClN5O2S/c1-17-6(16)4-18-9-13-7(10)12-8(14-9)15-3-2-11-5-15/h2-3,5H,4H2,1H3
InChIKeyUCPRCYFRVCURBS-UHFFFAOYSA-N
MW285.72 g/mol
LogP0.98
Rot. Bonds4

About methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate

methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate (PubChem CID 62865450) has the molecular formula C9H8ClN5O2S and a molecular weight of 285.72 g/mol. Its IUPAC name is methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate
PubChem CID62865450
Molecular FormulaC9H8ClN5O2S
Molecular Weight285.72 g/mol
Exact Mass285.01
IUPAC Namemethyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(Cl)nc(-n2ccnc2)n1
InChIInChI=1S/C9H8ClN5O2S/c1-17-6(16)4-18-9-13-7(10)12-8(14-9)15-3-2-11-5-15/h2-3,5H,4H2,1H3
InChIKeyUCPRCYFRVCURBS-UHFFFAOYSA-N
XLogP0.98
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate (CID 62865450) is methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(Cl)nc(-n2ccnc2)n1.
What is the InChIKey of methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate?
The InChIKey is UCPRCYFRVCURBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2S/c1-17-6(16)4-18-9-13-7(10)12-8(14-9)15-3-2-11-5-15/h2-3,5H,4H2,1H3.
What are the key properties of methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate?
methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate has a molecular weight of 285.72 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 62865450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).