(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate

C35H50N4O6S — CID 18739463

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cc(-c2n[nH]c(CC(=O)OC3C(C)CC(C)CC3C)n2)ccc1OC
InChIInChI=1S/C35H50N4O6S/c1-7-8-9-10-11-12-17-43-30-15-13-23(2)20-31(30)45-46(41)39-28-21-27(14-16-29(28)42-6)35-36-32(37-38-35)22-33(40)44-34-25(4)18-24(3)19-26(34)5/h13-16,20-21,24-26,34,39H,7-12,17-19,22H2,1-6H3,(H,36,37,38)
InChIKeyJSRRSKYFXICFTA-UHFFFAOYSA-N
MW654.87 g/mol
LogP7.75
Rot. Bonds17

About (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate

(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 18739463) has the molecular formula C35H50N4O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID18739463
Molecular FormulaC35H50N4O6S
Molecular Weight654.87 g/mol
Exact Mass654.35
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cc(-c2n[nH]c(CC(=O)OC3C(C)CC(C)CC3C)n2)ccc1OC
InChIInChI=1S/C35H50N4O6S/c1-7-8-9-10-11-12-17-43-30-15-13-23(2)20-31(30)45-46(41)39-28-21-27(14-16-29(28)42-6)35-36-32(37-38-35)22-33(40)44-34-25(4)18-24(3)19-26(34)5/h13-16,20-21,24-26,34,39H,7-12,17-19,22H2,1-6H3,(H,36,37,38)
InChIKeyJSRRSKYFXICFTA-UHFFFAOYSA-N
XLogP7.75
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

hexasodium;2-[3-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-1H-1,2,4-triazol-5-yl]acetate;2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]propanoate;2-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate;2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate;2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
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2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
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CID 18739470
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CID 20686421
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CID 21340147
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate (CID 18739463) is (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate is CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cc(-c2n[nH]c(CC(=O)OC3C(C)CC(C)CC3C)n2)ccc1OC.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is JSRRSKYFXICFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O6S/c1-7-8-9-10-11-12-17-43-30-15-13-23(2)20-31(30)45-46(41)39-28-21-27(14-16-29(28)42-6)35-36-32(37-38-35)22-33(40)44-34-25(4)18-24(3)19-26(34)5/h13-16,20-21,24-26,34,39H,7-12,17-19,22H2,1-6H3,(H,36,37,38).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate?
(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 654.87 g/mol, XLogP of 7.75, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 18739463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).