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

C13H15BrN4S — CID 107078044

IUPAC4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCc1nnc2n1CCCC2
InChIInChI=1S/C13H15BrN4S/c14-9-4-5-10(15)11(7-9)19-8-13-17-16-12-3-1-2-6-18(12)13/h4-5,7H,1-3,6,8,15H2
InChIKeyUHHGHMCMKXZZAF-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.25
Rot. Bonds3

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

4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline (PubChem CID 107078044) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
PubChem CID107078044
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCc1nnc2n1CCCC2
InChIInChI=1S/C13H15BrN4S/c14-9-4-5-10(15)11(7-9)19-8-13-17-16-12-3-1-2-6-18(12)13/h4-5,7H,1-3,6,8,15H2
InChIKeyUHHGHMCMKXZZAF-UHFFFAOYSA-N
XLogP3.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.25
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-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107078031
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-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076656
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)propan-2-amine
CID 107078018
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)phenyl]ethanone
CID 107078752
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
5-bromo-2-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077205
4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335
5-bromo-4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076412
[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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline (CID 107078044) is 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline is Nc1ccc(Br)cc1SCc1nnc2n1CCCC2.
What is the InChIKey of 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The InChIKey is UHHGHMCMKXZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c14-9-4-5-10(15)11(7-9)19-8-13-17-16-12-3-1-2-6-18(12)13/h4-5,7H,1-3,6,8,15H2.
What are the key properties of 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline has a molecular weight of 339.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 107078044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).