2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine

C14H19ClN4S — CID 114688232

IUPAC2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
SMILESCCCn1nncc1C(CSc1cccc(Cl)c1)NC
InChIInChI=1S/C14H19ClN4S/c1-3-7-19-14(9-17-18-19)13(16-2)10-20-12-6-4-5-11(15)8-12/h4-6,8-9,13,16H,3,7,10H2,1-2H3
InChIKeyQJVGYCAZPVNNPC-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.39
Rot. Bonds7

About 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine

2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine (PubChem CID 114688232) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
PubChem CID114688232
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
SMILESCCCn1nncc1C(CSc1cccc(Cl)c1)NC
InChIInChI=1S/C14H19ClN4S/c1-3-7-19-14(9-17-18-19)13(16-2)10-20-12-6-4-5-11(15)8-12/h4-6,8-9,13,16H,3,7,10H2,1-2H3
InChIKeyQJVGYCAZPVNNPC-UHFFFAOYSA-N
XLogP3.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)sulfanyl-N-methyl-1-(2-propylpyrazol-3-yl)ethanamine
CID 66146843
N-methyl-2-methylsulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687560
(3-chlorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 114686950
2-(4-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687105
[2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethyl]hydrazine
CID 105237633
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688248
1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688813
2-(3-fluorophenyl)sulfanyl-N-methyl-1-(2-propylpyrazol-3-yl)ethanamine
CID 66070427
2-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)ethanamine
CID 105038647
N-methyl-3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105182268
1-(3-bromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687111
[1-(3-ethyltriazol-4-yl)-2-(3-methylphenyl)sulfanylethyl]hydrazine
CID 114213638

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine (CID 114688232) is 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine is CCCn1nncc1C(CSc1cccc(Cl)c1)NC.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine?
The InChIKey is QJVGYCAZPVNNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S/c1-3-7-19-14(9-17-18-19)13(16-2)10-20-12-6-4-5-11(15)8-12/h4-6,8-9,13,16H,3,7,10H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine?
2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine has a molecular weight of 310.85 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-N-methyl-1-(3-propyltriazol-4-yl)ethanamine is sourced from PubChem (CID 114688232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).