N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine

C15H20N4S — CID 86787591

IUPACN-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C15H20N4S/c1-12(17-14-3-2-10-20-11-14)13-4-6-15(7-5-13)19-9-8-16-18-19/h4-9,12,14,17H,2-3,10-11H2,1H3
InChIKeyISFSMCCWUUFHNZ-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.81
Rot. Bonds4

About N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine

N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine (PubChem CID 86787591) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine.

Molecular Properties

Compound NameN-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine
PubChem CID86787591
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC NameN-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine
SMILESCC(NC1CCCSC1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C15H20N4S/c1-12(17-14-3-2-10-20-11-14)13-4-6-15(7-5-13)19-9-8-16-18-19/h4-9,12,14,17H,2-3,10-11H2,1H3
InChIKeyISFSMCCWUUFHNZ-UHFFFAOYSA-N
XLogP2.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-iodophenyl)ethyl]thian-3-amine
CID 115726645
N-[1-[4-(trifluoromethyl)phenyl]ethyl]thian-3-amine
CID 62872906
N,N-dimethyl-4-[1-(thian-3-ylamino)ethyl]benzenesulfonamide
CID 115677515
4-methyl-N-[1-[4-(triazol-1-yl)phenyl]ethyl]piperidine-1-carboxamide
CID 75390249
N-[1-(1-phenylpyrazol-4-yl)ethyl]thiolan-3-amine
CID 103902666
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine
CID 62872894
(2R)-2-amino-N-[1-[4-(triazol-1-yl)phenyl]ethyl]propanamide
CID 120873593
N-[1-(3,5-dimethylphenyl)ethyl]thiolan-3-amine
CID 115718210
N-[1-(2-chlorophenyl)ethyl]thian-3-amine
CID 62873606
N-[1-(4-propoxyphenyl)ethyl]thiolan-3-amine
CID 103779629
2-(2-hydroxyethyl)-N-[1-[4-(triazol-1-yl)phenyl]ethyl]piperidine-1-carboxamide
CID 75444904
N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpiperidin-3-amine
CID 61210084

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine?
The IUPAC name of N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine (CID 86787591) is N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine.
What is the SMILES notation for N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine?
The canonical SMILES for N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine is CC(NC1CCCSC1)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine?
The InChIKey is ISFSMCCWUUFHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-12(17-14-3-2-10-20-11-14)13-4-6-15(7-5-13)19-9-8-16-18-19/h4-9,12,14,17H,2-3,10-11H2,1H3.
What are the key properties of N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine?
N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine has a molecular weight of 288.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(triazol-1-yl)phenyl]ethyl]thian-3-amine is sourced from PubChem (CID 86787591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).