N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

C23H25N5OS — CID 55632002

IUPACN-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nncn1-c1ccc(C)c(C)c1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H25N5OS/c1-5-27(18(4)20-9-7-19(13-24)8-10-20)22(29)14-30-23-26-25-15-28(23)21-11-6-16(2)17(3)12-21/h6-12,15,18H,5,14H2,1-4H3
InChIKeyJZPRVMOHXGVDEE-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.46
Rot. Bonds7

About N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 55632002) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
PubChem CID55632002
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC NameN-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nncn1-c1ccc(C)c(C)c1)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H25N5OS/c1-5-27(18(4)20-9-7-19(13-24)8-10-20)22(29)14-30-23-26-25-15-28(23)21-11-6-16(2)17(3)12-21/h6-12,15,18H,5,14H2,1-4H3
InChIKeyJZPRVMOHXGVDEE-UHFFFAOYSA-N
XLogP4.46
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 51327794
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51327364
N-[5-cyano-2-(ethylamino)phenyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 71852220
2-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-propylamino]-N-(2-methylphenyl)acetamide
CID 31979824
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 55503742
N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38377393
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55983232
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46423616
N-[1-(3-chlorophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46508446
2-(benzotriazol-1-yl)-N-[1-(4-cyanophenyl)ethyl]-N-ethylacetamide
CID 42953959
2-[[4-(3,4-dicyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791488

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The IUPAC name of N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 55632002) is N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The canonical SMILES for N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCN(C(=O)CSc1nncn1-c1ccc(C)c(C)c1)C(C)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
The InChIKey is JZPRVMOHXGVDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-5-27(18(4)20-9-7-19(13-24)8-10-20)22(29)14-30-23-26-25-15-28(23)21-11-6-16(2)17(3)12-21/h6-12,15,18H,5,14H2,1-4H3.
What are the key properties of N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?
N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 419.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)ethyl]-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 55632002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).