N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine

C12H16N4S — CID 43286196

IUPACN-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1ccccc1Sc1ncn[nH]1
InChIInChI=1S/C12H16N4S/c1-3-13-9(2)10-6-4-5-7-11(10)17-12-14-8-15-16-12/h4-9,13H,3H2,1-2H3,(H,14,15,16)
InChIKeyPUXKGUPYGGQPNW-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.63
Rot. Bonds5

About N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine

N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (PubChem CID 43286196) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
PubChem CID43286196
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
SMILESCCNC(C)c1ccccc1Sc1ncn[nH]1
InChIInChI=1S/C12H16N4S/c1-3-13-9(2)10-6-4-5-7-11(10)17-12-14-8-15-16-12/h4-9,13H,3H2,1-2H3,(H,14,15,16)
InChIKeyPUXKGUPYGGQPNW-UHFFFAOYSA-N
XLogP2.63
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
CID 112678548
N-[1-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 43286204
N-ethyl-1-(2-propan-2-ylsulfanylphenyl)ethanamine
CID 60885151
N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
CID 64620627
1-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 106923251
1-[2-(3,4-dimethylphenyl)sulfanylphenyl]-N-ethylethanamine
CID 43286383
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
5-[2-[1-(ethylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63736606
N-[1-(2-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 43286135
N-ethyl-1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 107780572
N-[1-[2-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63531998
N-[1-(2-pyridin-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 43286336

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (CID 43286196) is N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine is CCNC(C)c1ccccc1Sc1ncn[nH]1.
What is the InChIKey of N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
The InChIKey is PUXKGUPYGGQPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-13-9(2)10-6-4-5-7-11(10)17-12-14-8-15-16-12/h4-9,13H,3H2,1-2H3,(H,14,15,16).
What are the key properties of N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine?
N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine has a molecular weight of 248.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 43286196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).