4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline

C14H18N4S — CID 107078031

IUPAC4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
SMILESCc1ccc(N)c(SCc2nnc3n2CCCC3)c1
InChIInChI=1S/C14H18N4S/c1-10-5-6-11(15)12(8-10)19-9-14-17-16-13-4-2-3-7-18(13)14/h5-6,8H,2-4,7,9,15H2,1H3
InChIKeyYBPQQYCGFSSNRJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.80
Rot. Bonds3

About 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline

4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline (PubChem CID 107078031) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
PubChem CID107078031
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
SMILESCc1ccc(N)c(SCc2nnc3n2CCCC3)c1
InChIInChI=1S/C14H18N4S/c1-10-5-6-11(15)12(8-10)19-9-14-17-16-13-4-2-3-7-18(13)14/h5-6,8H,2-4,7,9,15H2,1H3
InChIKeyYBPQQYCGFSSNRJ-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078044
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107077985
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078029
3-[(2-methoxyphenyl)sulfanylmethyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 154781737
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)propan-2-amine
CID 107078018
4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335
3-[[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-1-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 146091931
[4-propan-2-yl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 107078006
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone
CID 107078752
2-fluoro-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)benzoic acid
CID 107076507
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
N-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 107078766

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The IUPAC name of 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline (CID 107078031) is 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline is Cc1ccc(N)c(SCc2nnc3n2CCCC3)c1.
What is the InChIKey of 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The InChIKey is YBPQQYCGFSSNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-10-5-6-11(15)12(8-10)19-9-14-17-16-13-4-2-3-7-18(13)14/h5-6,8H,2-4,7,9,15H2,1H3.
What are the key properties of 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline has a molecular weight of 274.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 107078031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).