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

C13H17ClN4S — CID 114688224

IUPAC2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
SMILESCCCn1nncc1C(N)CSc1ccccc1Cl
InChIInChI=1S/C13H17ClN4S/c1-2-7-18-12(8-16-17-18)11(15)9-19-13-6-4-3-5-10(13)14/h3-6,8,11H,2,7,9,15H2,1H3
InChIKeyMDKNZANFWDOBSA-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.13
Rot. Bonds6

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

2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine (PubChem CID 114688224) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
PubChem CID114688224
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
SMILESCCCn1nncc1C(N)CSc1ccccc1Cl
InChIInChI=1S/C13H17ClN4S/c1-2-7-18-12(8-16-17-18)11(15)9-19-13-6-4-3-5-10(13)14/h3-6,8,11H,2,7,9,15H2,1H3
InChIKeyMDKNZANFWDOBSA-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethyl]hydrazine
CID 105237633
2-(2-chlorophenyl)sulfanyl-1-(4-chloro-1-propylpyrazol-5-yl)ethanamine
CID 114656223
2-(3-bromophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114688248
2-(2-chlorophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethanamine
CID 66142205
3-methylsulfanyl-1-(3-propyltriazol-4-yl)propan-1-amine
CID 105182293
(3-chlorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 114686950
2-cyclopentylsulfanyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687956
2-(2-bromophenyl)sulfanyl-1-(3-methyltriazol-4-yl)ethanamine
CID 114688242
1-(3-propyltriazol-4-yl)ethanamine
CID 114687009
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240
(1S)-2-methoxy-1-(3-propyltriazol-4-yl)ethanamine
CID 165459865
N',N'-dimethyl-1-(3-propyltriazol-4-yl)ethane-1,2-diamine
CID 114688446

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine (CID 114688224) is 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine is CCCn1nncc1C(N)CSc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
The InChIKey is MDKNZANFWDOBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-2-7-18-12(8-16-17-18)11(15)9-19-13-6-4-3-5-10(13)14/h3-6,8,11H,2,7,9,15H2,1H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine?
2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine has a molecular weight of 296.83 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-(3-propyltriazol-4-yl)ethanamine is sourced from PubChem (CID 114688224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).