ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C16H25N5O4S — CID 9387498

IUPACethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1C
InChIInChI=1S/C16H25N5O4S/c1-3-25-14(23)9-12-19-20-16(21(12)2)26-10-13(22)18-15(24)17-11-7-5-4-6-8-11/h11H,3-10H2,1-2H3,(H2,17,18,22,24)
InChIKeyISSFXVXXAASHLB-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.17
Rot. Bonds7

About ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387498) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387498
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Nameethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1C
InChIInChI=1S/C16H25N5O4S/c1-3-25-14(23)9-12-19-20-16(21(12)2)26-10-13(22)18-15(24)17-11-7-5-4-6-8-11/h11H,3-10H2,1-2H3,(H2,17,18,22,24)
InChIKeyISSFXVXXAASHLB-UHFFFAOYSA-N
XLogP1.17
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387504
ethyl 2-[5-[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387725
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 7845143
N-(cyclopropylcarbamoyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9373190
2-[[4-amino-5-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 4845048
N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7516156
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 55206580
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 60733718
N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2639765
2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 2988768
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
N-cyclohexyl-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 652146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387498) is ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)NC(=O)NC2CCCCC2)n1C.
What is the InChIKey of ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is ISSFXVXXAASHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4S/c1-3-25-14(23)9-12-19-20-16(21(12)2)26-10-13(22)18-15(24)17-11-7-5-4-6-8-11/h11H,3-10H2,1-2H3,(H2,17,18,22,24).
What are the key properties of ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 383.47 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).