ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate

C20H26N4O3S — CID 55767529

IUPACethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)CCCCC1
InChIInChI=1S/C20H26N4O3S/c1-3-27-18(26)20(10-5-4-6-11-20)21-16(25)13-24-17(22-23-19(24)28)15-9-7-8-14(2)12-15/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,21,25)(H,23,28)
InChIKeyBQSKPGTUQIVXDN-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.30
Rot. Bonds6

About ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate

ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 55767529) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID55767529
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Nameethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)CCCCC1
InChIInChI=1S/C20H26N4O3S/c1-3-27-18(26)20(10-5-4-6-11-20)21-16(25)13-24-17(22-23-19(24)28)15-9-7-8-14(2)12-15/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,21,25)(H,23,28)
InChIKeyBQSKPGTUQIVXDN-UHFFFAOYSA-N
XLogP3.30
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55854789
methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate
CID 60560566
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858
N,N-diethyl-4-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]benzamide
CID 39694077
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547798
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16601423
ethyl 1-[4-(3-methylphenoxy)butanoylamino]cyclopentane-1-carboxylate
CID 47071387
N-(2-bromophenyl)-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]acetamide
CID 30795414
N-(4-butylphenyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35013903
N-[3-(cyclopropylmethoxy)propyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18120952

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate (CID 55767529) is ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)Cn2c(-c3cccc(C)c3)n[nH]c2=S)CCCCC1.
What is the InChIKey of ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BQSKPGTUQIVXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-27-18(26)20(10-5-4-6-11-20)21-16(25)13-24-17(22-23-19(24)28)15-9-7-8-14(2)12-15/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,21,25)(H,23,28).
What are the key properties of ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55767529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).