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

C13H16N4S — CID 107078029

IUPAC3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
SMILESNc1cccc(SCc2nnc3n2CCCC3)c1
InChIInChI=1S/C13H16N4S/c14-10-4-3-5-11(8-10)18-9-13-16-15-12-6-1-2-7-17(12)13/h3-5,8H,1-2,6-7,9,14H2
InChIKeyVTYSLJLKYNSDKQ-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.49
Rot. Bonds3

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

3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline (PubChem CID 107078029) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
PubChem CID107078029
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
SMILESNc1cccc(SCc2nnc3n2CCCC3)c1
InChIInChI=1S/C13H16N4S/c14-10-4-3-5-11(8-10)18-9-13-16-15-12-6-1-2-7-17(12)13/h3-5,8H,1-2,6-7,9,14H2
InChIKeyVTYSLJLKYNSDKQ-UHFFFAOYSA-N
XLogP2.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.49
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-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-3-fluoroaniline
CID 43524894
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
CID 43524895
3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
CID 64286184
3-Fluoro-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]aniline
CID 65609966
3-Fluoro-5-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 65610165
3-[(2-Ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
CID 65610166
3-Fluoro-5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 65610167
4-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-fluoroaniline
CID 79141545
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
CID 79148691
3-Fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 81666885
2-(difluoromethylsulfanyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107076989
3-Fluoro-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline
CID 107077998

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The IUPAC name of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline (CID 107078029) is 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline is Nc1cccc(SCc2nnc3n2CCCC3)c1.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
The InChIKey is VTYSLJLKYNSDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c14-10-4-3-5-11(8-10)18-9-13-16-15-12-6-1-2-7-17(12)13/h3-5,8H,1-2,6-7,9,14H2.
What are the key properties of 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline?
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline has a molecular weight of 260.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)aniline is sourced from PubChem (CID 107078029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).