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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Related Compounds

N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]tetrahydrothiophen-3-amine
CID 50962208
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(ethylthio)propan-2-amine
CID 56709396
1,4-dithiepan-6-yl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
CID 56722329
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-fluoropropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 109863003
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615516
(1-ethylpropyl)[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine
CID 43703221
N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50950981
N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50971482
N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}tetrahydro-2H-thiopyran-4-amine
CID 50978615
1,4-dithiepan-6-yl[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amine
CID 56701451
1,4-dithiepan-6-yl[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]amine
CID 56703114
4H-1,2,4-triazole, 4-(1-methylethyl)-3-(2-pyrrolidinyl)-
CID 62695658

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).