2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C13H16N4S — CID 64648743

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCn1cnnc1SC1CCc2ccccc2C1N
InChIInChI=1S/C13H16N4S/c1-17-8-15-16-13(17)18-11-7-6-9-4-2-3-5-10(9)12(11)14/h2-5,8,11-12H,6-7,14H2,1H3
InChIKeyKVSSLHTXDXXSPB-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.92
Rot. Bonds2

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 64648743) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID64648743
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCn1cnnc1SC1CCc2ccccc2C1N
InChIInChI=1S/C13H16N4S/c1-17-8-15-16-13(17)18-11-7-6-9-4-2-3-5-10(9)12(11)14/h2-5,8,11-12H,6-7,14H2,1H3
InChIKeyKVSSLHTXDXXSPB-UHFFFAOYSA-N
XLogP1.92
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 64648743) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine is Cn1cnnc1SC1CCc2ccccc2C1N.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is KVSSLHTXDXXSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17-8-15-16-13(17)18-11-7-6-9-4-2-3-5-10(9)12(11)14/h2-5,8,11-12H,6-7,14H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 260.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 64648743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).