N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine

C15H21FN4S — CID 66070995

IUPACN-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
SMILESCCNC(CSc1ccc(F)cc1)Cc1ncnn1CC
InChIInChI=1S/C15H21FN4S/c1-3-17-13(9-15-18-11-19-20(15)4-2)10-21-14-7-5-12(16)6-8-14/h5-8,11,13,17H,3-4,9-10H2,1-2H3
InChIKeyIJIWVTRYBUUXQK-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.75
Rot. Bonds8

About N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine

N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine (PubChem CID 66070995) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
PubChem CID66070995
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC NameN-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
SMILESCCNC(CSc1ccc(F)cc1)Cc1ncnn1CC
InChIInChI=1S/C15H21FN4S/c1-3-17-13(9-15-18-11-19-20(15)4-2)10-21-14-7-5-12(16)6-8-14/h5-8,11,13,17H,3-4,9-10H2,1-2H3
InChIKeyIJIWVTRYBUUXQK-UHFFFAOYSA-N
XLogP2.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105236753
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66098442
N-ethyl-1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66070234
N-ethyl-1-(4-fluorophenyl)sulfanyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107049659
3-N-ethyl-4-(2-ethyl-1,2,4-triazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346632
1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66056088
N-ethyl-1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66053104
1-cyclobutyl-N-ethyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 103169001
N-ethyl-1-(4-fluorophenyl)sulfanylpent-4-yn-2-amine
CID 66073273
1-(5-bromothiophen-2-yl)-N-ethyl-3-(4-fluorophenyl)sulfanylpropan-2-amine
CID 66066895
N-ethyl-1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-amine
CID 66070783
[1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylsulfanylpropan-2-yl]hydrazine
CID 105225793

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The IUPAC name of N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine (CID 66070995) is N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine.
What is the SMILES notation for N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The canonical SMILES for N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine is CCNC(CSc1ccc(F)cc1)Cc1ncnn1CC.
What is the InChIKey of N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The InChIKey is IJIWVTRYBUUXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4S/c1-3-17-13(9-15-18-11-19-20(15)4-2)10-21-14-7-5-12(16)6-8-14/h5-8,11,13,17H,3-4,9-10H2,1-2H3.
What are the key properties of N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine has a molecular weight of 308.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine is sourced from PubChem (CID 66070995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).