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

C9H16N4S — CID 43703024

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)c1nncn1C
InChIInChI=1S/C9H16N4S/c1-7(9-12-10-6-13(9)2)11-8-3-4-14-5-8/h6-8,11H,3-5H2,1-2H3
InChIKeyIJTCHBFPAWRADZ-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.97
Rot. Bonds3

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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine (PubChem CID 43703024) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine
PubChem CID43703024
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine
SMILESCC(NC1CCSC1)c1nncn1C
InChIInChI=1S/C9H16N4S/c1-7(9-12-10-6-13(9)2)11-8-3-4-14-5-8/h6-8,11H,3-5H2,1-2H3
InChIKeyIJTCHBFPAWRADZ-UHFFFAOYSA-N
XLogP0.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.97
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]thiolan-3-amine?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine (CID 43703024) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine is CC(NC1CCSC1)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine?
The InChIKey is IJTCHBFPAWRADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7(9-12-10-6-13(9)2)11-8-3-4-14-5-8/h6-8,11H,3-5H2,1-2H3.
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiolan-3-amine has a molecular weight of 212.32 g/mol, XLogP of 0.97, 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]thiolan-3-amine is sourced from PubChem (CID 43703024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).