ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

C20H26N4O3S — CID 651705

IUPACethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2C)c1
InChIInChI=1S/C20H26N4O3S/c1-3-27-19(26)15-10-7-11-16(12-15)21-17(25)13-28-20-23-22-18(24(20)2)14-8-5-4-6-9-14/h7,10-12,14H,3-6,8-9,13H2,1-2H3,(H,21,25)
InChIKeyPNJBNRZHFFIMFM-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.77
Rot. Bonds7

About ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 651705) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID651705
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nameethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2C)c1
InChIInChI=1S/C20H26N4O3S/c1-3-27-19(26)15-10-7-11-16(12-15)21-17(25)13-28-20-23-22-18(24(20)2)14-8-5-4-6-9-14/h7,10-12,14H,3-6,8-9,13H2,1-2H3,(H,21,25)
InChIKeyPNJBNRZHFFIMFM-UHFFFAOYSA-N
XLogP3.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 651705) is ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2C)c1.
What is the InChIKey of ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is PNJBNRZHFFIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-27-19(26)15-10-7-11-16(12-15)21-17(25)13-28-20-23-22-18(24(20)2)14-8-5-4-6-9-14/h7,10-12,14H,3-6,8-9,13H2,1-2H3,(H,21,25).
What are the key properties of ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 651705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).