N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine

C18H21N5S — CID 141219937

IUPACN,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine
SMILESCN(C)CCc1ccc(-n2cnnc2SCc2cccnc2)cc1
InChIInChI=1S/C18H21N5S/c1-22(2)11-9-15-5-7-17(8-6-15)23-14-20-21-18(23)24-13-16-4-3-10-19-12-16/h3-8,10,12,14H,9,11,13H2,1-2H3
InChIKeyLXVHMJNOIQMKGN-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.06
Rot. Bonds7

About N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine

N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine (PubChem CID 141219937) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine
PubChem CID141219937
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC NameN,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine
SMILESCN(C)CCc1ccc(-n2cnnc2SCc2cccnc2)cc1
InChIInChI=1S/C18H21N5S/c1-22(2)11-9-15-5-7-17(8-6-15)23-14-20-21-18(23)24-13-16-4-3-10-19-12-16/h3-8,10,12,14H,9,11,13H2,1-2H3
InChIKeyLXVHMJNOIQMKGN-UHFFFAOYSA-N
XLogP3.06
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 52566711
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
CID 78844371
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55983232
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55545825
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 35164812
3-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2659873
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 55672077
4-(3-chlorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 91150494
3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35193472
4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane
CID 143733718
2-[[4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43645786

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine (CID 141219937) is N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine is CN(C)CCc1ccc(-n2cnnc2SCc2cccnc2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine?
The InChIKey is LXVHMJNOIQMKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-22(2)11-9-15-5-7-17(8-6-15)23-14-20-21-18(23)24-13-16-4-3-10-19-12-16/h3-8,10,12,14H,9,11,13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine?
N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine has a molecular weight of 339.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[3-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]ethanamine is sourced from PubChem (CID 141219937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).