1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine

C13H17ClN4S — CID 66146421

IUPAC1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCCn1ncnc1CC(N)CSc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4S/c1-2-18-13(16-9-17-18)7-11(15)8-19-12-5-3-4-10(14)6-12/h3-6,9,11H,2,7-8,15H2,1H3
InChIKeyPJYDLJNOTGYMMI-UHFFFAOYSA-N
MW296.83 g/mol
LogP2.61
Rot. Bonds6

About 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine

1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine (PubChem CID 66146421) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
PubChem CID66146421
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
SMILESCCn1ncnc1CC(N)CSc1cccc(Cl)c1
InChIInChI=1S/C13H17ClN4S/c1-2-18-13(16-9-17-18)7-11(15)8-19-12-5-3-4-10(14)6-12/h3-6,9,11H,2,7-8,15H2,1H3
InChIKeyPJYDLJNOTGYMMI-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66056088
1-(3-chlorophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-amine
CID 66147462
1-(3-chlorophenyl)sulfanyl-3-(1-ethylpyrazol-4-yl)propan-2-amine
CID 66147872
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66087361
1-(3-methylphenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66086798
1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66071075
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)sulfanylpropan-2-amine
CID 66145992
1-(3-chlorophenoxy)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 105109087
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3-chlorophenyl)sulfanylpropan-2-amine
CID 66145999
3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79133781
4-[2-amino-3-(3-chlorophenyl)sulfanylpropyl]pyridin-2-amine
CID 66146419
1-(3-chlorophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66146632

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine (CID 66146421) is 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine is CCn1ncnc1CC(N)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
The InChIKey is PJYDLJNOTGYMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c1-2-18-13(16-9-17-18)7-11(15)8-19-12-5-3-4-10(14)6-12/h3-6,9,11H,2,7-8,15H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine?
1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine has a molecular weight of 296.83 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine is sourced from PubChem (CID 66146421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).