1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

C13H18N4OS — CID 64620813

IUPAC1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCCCOc1ccc(C(N)CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H18N4OS/c1-2-7-18-11-5-3-10(4-6-11)12(14)8-19-13-15-9-16-17-13/h3-6,9,12H,2,7-8,14H2,1H3,(H,15,16,17)
InChIKeyTZEXJDQNCSNNJQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.39
Rot. Bonds7

About 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine

1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (PubChem CID 64620813) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
PubChem CID64620813
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
SMILESCCCOc1ccc(C(N)CSc2ncn[nH]2)cc1
InChIInChI=1S/C13H18N4OS/c1-2-7-18-11-5-3-10(4-6-11)12(14)8-19-13-15-9-16-17-13/h3-6,9,12H,2,7-8,14H2,1H3,(H,15,16,17)
InChIKeyTZEXJDQNCSNNJQ-UHFFFAOYSA-N
XLogP2.39
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64619656
1-(4-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64621992
1-(4-propoxyphenyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 64628453
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propoxyphenyl)ethanamine
CID 64650253
(1R)-1-(4-propoxyphenyl)ethane-1,2-diamine
CID 66516534
2-(2-methoxyethylsulfanyl)-1-(4-propoxyphenyl)ethanamine
CID 64612378
2-[(3-bromo-2-pyridinyl)sulfanyl]-1-(4-propoxyphenyl)ethanamine
CID 64630836
N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
3-[2-amino-2-(4-propoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66102558
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The IUPAC name of 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine (CID 64620813) is 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine.
What is the SMILES notation for 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The canonical SMILES for 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is CCCOc1ccc(C(N)CSc2ncn[nH]2)cc1.
What is the InChIKey of 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
The InChIKey is TZEXJDQNCSNNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-7-18-11-5-3-10(4-6-11)12(14)8-19-13-15-9-16-17-13/h3-6,9,12H,2,7-8,14H2,1H3,(H,15,16,17).
What are the key properties of 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine?
1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine has a molecular weight of 278.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine is sourced from PubChem (CID 64620813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).