N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

C26H32N4O2S — CID 1445645

IUPACN-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(C2CCCCC2)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H32N4O2S/c1-3-29(18-20-10-6-4-7-11-20)24(31)19-33-26-28-27-25(21-12-8-5-9-13-21)30(26)22-14-16-23(32-2)17-15-22/h4,6-7,10-11,14-17,21H,3,5,8-9,12-13,18-19H2,1-2H3
InChIKeyLUUSPQFUKHLBOJ-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.46
Rot. Bonds9

About N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 1445645) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID1445645
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC NameN-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(C2CCCCC2)n1-c1ccc(OC)cc1
InChIInChI=1S/C26H32N4O2S/c1-3-29(18-20-10-6-4-7-11-20)24(31)19-33-26-28-27-25(21-12-8-5-9-13-21)30(26)22-14-16-23(32-2)17-15-22/h4,6-7,10-11,14-17,21H,3,5,8-9,12-13,18-19H2,1-2H3
InChIKeyLUUSPQFUKHLBOJ-UHFFFAOYSA-N
XLogP5.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide with MolForge

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Related Compounds

N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516458
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7404332
3-benzylsulfanyl-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799246
N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
N-benzyl-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2636392
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 40681597
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 937719
N-ethyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 112781806
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 2105404
N-benzyl-N-tert-butyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516394
3-cyclohexyl-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 24718780

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 1445645) is N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)CSc1nnc(C2CCCCC2)n1-c1ccc(OC)cc1.
What is the InChIKey of N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is LUUSPQFUKHLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-3-29(18-20-10-6-4-7-11-20)24(31)19-33-26-28-27-25(21-12-8-5-9-13-21)30(26)22-14-16-23(32-2)17-15-22/h4,6-7,10-11,14-17,21H,3,5,8-9,12-13,18-19H2,1-2H3.
What are the key properties of N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 464.64 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 1445645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).