2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine

C17H19N5S — CID 2443039

IUPAC2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCCc1ccc(-n2c(SCCN)nnc2-c2ccncc2)cc1
InChIInChI=1S/C17H19N5S/c1-2-13-3-5-15(6-4-13)22-16(14-7-10-19-11-8-14)20-21-17(22)23-12-9-18/h3-8,10-11H,2,9,12,18H2,1H3
InChIKeyBWCJIZNZFVGYTR-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.94
Rot. Bonds6

About 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine

2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine (PubChem CID 2443039) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
PubChem CID2443039
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
SMILESCCc1ccc(-n2c(SCCN)nnc2-c2ccncc2)cc1
InChIInChI=1S/C17H19N5S/c1-2-13-3-5-15(6-4-13)22-16(14-7-10-19-11-8-14)20-21-17(22)23-12-9-18/h3-8,10-11H,2,9,12,18H2,1H3
InChIKeyBWCJIZNZFVGYTR-UHFFFAOYSA-N
XLogP2.94
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 27043498
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2633169
N-(4-chlorophenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4803428
4-[4-(4-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 78761427
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4551570
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4241741
4-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1418425
N-(2-bromo-4-methylphenyl)-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126111035
2-[[2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4015137
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 86776911

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The IUPAC name of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine (CID 2443039) is 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine.
What is the SMILES notation for 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The canonical SMILES for 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine is CCc1ccc(-n2c(SCCN)nnc2-c2ccncc2)cc1.
What is the InChIKey of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
The InChIKey is BWCJIZNZFVGYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-2-13-3-5-15(6-4-13)22-16(14-7-10-19-11-8-14)20-21-17(22)23-12-9-18/h3-8,10-11H,2,9,12,18H2,1H3.
What are the key properties of 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine?
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine has a molecular weight of 325.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine is sourced from PubChem (CID 2443039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).