2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

C13H19ClN4S — CID 106046503

IUPAC2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCC(C)Cn1ncnc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C13H19ClN4S/c1-10(2)8-18-13(16-9-17-18)7-15-6-5-11-3-4-12(14)19-11/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyJKYZSUZZHKCQKX-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.98
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine

2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 106046503) has the molecular formula C13H19ClN4S and a molecular weight of 298.84 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID106046503
Molecular FormulaC13H19ClN4S
Molecular Weight298.84 g/mol
Exact Mass298.10
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCC(C)Cn1ncnc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C13H19ClN4S/c1-10(2)8-18-13(16-9-17-18)7-15-6-5-11-3-4-12(14)19-11/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyJKYZSUZZHKCQKX-UHFFFAOYSA-N
XLogP2.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046082
5-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 114150805
2-chloro-4-methyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-1-amine
CID 107155976
2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046837
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-methylsulfinylpropan-1-amine
CID 113487468
N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-propan-2-yloxybutan-1-amine
CID 106010104
N-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propyl]methanesulfonamide
CID 106336622
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylpentan-1-amine
CID 102671613
2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 102698021
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
2-[3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propoxy]ethanol
CID 106309909

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 106046503) is 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is CC(C)Cn1ncnc1CNCCc1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is JKYZSUZZHKCQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4S/c1-10(2)8-18-13(16-9-17-18)7-15-6-5-11-3-4-12(14)19-11/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 298.84 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 106046503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).