ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate

C20H25N5O3S — CID 1429272

IUPACethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12
InChIInChI=1S/C20H25N5O3S/c1-2-28-18(27)13-29-20-23-22-19-24(15-10-6-7-11-16(15)25(19)20)12-17(26)21-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,21,26)
InChIKeySRTFRCNDIDRWLI-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.79
Rot. Bonds7

About ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate

ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate (PubChem CID 1429272) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate
PubChem CID1429272
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Nameethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12
InChIInChI=1S/C20H25N5O3S/c1-2-28-18(27)13-29-20-23-22-19-24(15-10-6-7-11-16(15)25(19)20)12-17(26)21-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,21,26)
InChIKeySRTFRCNDIDRWLI-UHFFFAOYSA-N
XLogP2.79
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate (CID 1429272) is ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12.
What is the InChIKey of ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate?
The InChIKey is SRTFRCNDIDRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-2-28-18(27)13-29-20-23-22-19-24(15-10-6-7-11-16(15)25(19)20)12-17(26)21-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,21,26).
What are the key properties of ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate?
ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate has a molecular weight of 415.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate is sourced from PubChem (CID 1429272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).