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

C10H18N4S — CID 50962208

IUPACN-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCCCn1cnnc1CNC1CCSC1
InChIInChI=1S/C10H18N4S/c1-2-4-14-8-12-13-10(14)6-11-9-3-5-15-7-9/h8-9,11H,2-7H2,1H3
InChIKeyXJEMZQSVURCLPY-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.28
Rot. Bonds5

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

N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (PubChem CID 50962208) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
PubChem CID50962208
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC NameN-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
SMILESCCCn1cnnc1CNC1CCSC1
InChIInChI=1S/C10H18N4S/c1-2-4-14-8-12-13-10(14)6-11-9-3-5-15-7-9/h8-9,11H,2-7H2,1H3
InChIKeyXJEMZQSVURCLPY-UHFFFAOYSA-N
XLogP1.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-amine
CID 71928257
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106303138
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-fluoropropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 109863003
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 113545353
N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 114187729
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615516
N-[[2-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 116617989
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
1,4-dithiepan-6-yl[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amine
CID 56701451

Frequently Asked Questions

What is the IUPAC name of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The IUPAC name of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine (CID 50962208) is N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is CCCn1cnnc1CNC1CCSC1.
What is the InChIKey of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
The InChIKey is XJEMZQSVURCLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-2-4-14-8-12-13-10(14)6-11-9-3-5-15-7-9/h8-9,11H,2-7H2,1H3.
What are the key properties of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine?
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine has a molecular weight of 226.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 50962208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).