N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H25N5O2S — CID 16516458

IUPACN-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C25H25N5O2S/c1-3-29(17-19-7-5-4-6-8-19)23(31)18-33-25-28-27-24(20-13-15-26-16-14-20)30(25)21-9-11-22(32-2)12-10-21/h4-16H,3,17-18H2,1-2H3
InChIKeyWRAFSLGPYZXQHR-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.48
Rot. Bonds9

About N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16516458) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16516458
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1
InChIInChI=1S/C25H25N5O2S/c1-3-29(17-19-7-5-4-6-8-19)23(31)18-33-25-28-27-24(20-13-15-26-16-14-20)30(25)21-9-11-22(32-2)12-10-21/h4-16H,3,17-18H2,1-2H3
InChIKeyWRAFSLGPYZXQHR-UHFFFAOYSA-N
XLogP4.48
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-tert-butyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516394
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-ethylacetamide
CID 7404332
N-ethyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 112781806
N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16516447
N-benzyl-2-[[5-cyclohexyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 1445645
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772
N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337
methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 16516453
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16516458) is N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1.
What is the InChIKey of N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WRAFSLGPYZXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-3-29(17-19-7-5-4-6-8-19)23(31)18-33-25-28-27-24(20-13-15-26-16-14-20)30(25)21-9-11-22(32-2)12-10-21/h4-16H,3,17-18H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16516458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).