N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C21H19N5O2S — CID 55707504

IUPACN-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCOc1cc(CNC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)ccn1
InChIInChI=1S/C21H19N5O2S/c1-2-28-18-13-15(10-11-22-18)14-23-21(27)19-24-20(17-9-6-12-29-17)26(25-19)16-7-4-3-5-8-16/h3-13H,2,14H2,1H3,(H,23,27)
InChIKeyZRYYPKJVWGVHIU-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.72
Rot. Bonds7

About N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55707504) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55707504
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCOc1cc(CNC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)ccn1
InChIInChI=1S/C21H19N5O2S/c1-2-28-18-13-15(10-11-22-18)14-23-21(27)19-24-20(17-9-6-12-29-17)26(25-19)16-7-4-3-5-8-16/h3-13H,2,14H2,1H3,(H,23,27)
InChIKeyZRYYPKJVWGVHIU-UHFFFAOYSA-N
XLogP3.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86825664
N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55614002
N'-[2-(2-ethoxyphenoxy)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 55505919
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 55720490
4-(3,5-dimethylpyrazol-1-yl)-N-[(2-ethoxy-4-pyridinyl)methyl]benzamide
CID 55716054
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 99809348
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 102556248
N-benzyl-N-(2-methoxyethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 35145720
3,5-dimethyl-1-phenyl-N-[(2-phenylmethoxy-4-pyridinyl)methyl]pyrazole-4-carboxamide
CID 55858680

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55707504) is N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CCOc1cc(CNC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)ccn1.
What is the InChIKey of N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZRYYPKJVWGVHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-28-18-13-15(10-11-22-18)14-23-21(27)19-24-20(17-9-6-12-29-17)26(25-19)16-7-4-3-5-8-16/h3-13H,2,14H2,1H3,(H,23,27).
What are the key properties of N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55707504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).