N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine

C10H18N4S — CID 43703332

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine
SMILESCC(NC1CCSCC1)c1nncn1C
InChIInChI=1S/C10H18N4S/c1-8(10-13-11-7-14(10)2)12-9-3-5-15-6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyKWGAEQHIJNTUCY-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.36
Rot. Bonds3

About N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine (PubChem CID 43703332) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine
PubChem CID43703332
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine
SMILESCC(NC1CCSCC1)c1nncn1C
InChIInChI=1S/C10H18N4S/c1-8(10-13-11-7-14(10)2)12-9-3-5-15-6-4-9/h7-9,12H,3-6H2,1-2H3
InChIKeyKWGAEQHIJNTUCY-UHFFFAOYSA-N
XLogP1.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine (CID 43703332) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine is CC(NC1CCSCC1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
The InChIKey is KWGAEQHIJNTUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-8(10-13-11-7-14(10)2)12-9-3-5-15-6-4-9/h7-9,12H,3-6H2,1-2H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine has a molecular weight of 226.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thian-4-amine is sourced from PubChem (CID 43703332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).