N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine

C12H25N5S — CID 114116961

IUPACN-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1CC(CC)(CC)SC
InChIInChI=1S/C12H25N5S/c1-5-8-13-9-11-14-15-16-17(11)10-12(6-2,7-3)18-4/h13H,5-10H2,1-4H3
InChIKeyXWAZVUMOIKSHLH-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.09
Rot. Bonds9

About N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine

N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 114116961) has the molecular formula C12H25N5S and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID114116961
Molecular FormulaC12H25N5S
Molecular Weight271.43 g/mol
Exact Mass271.18
IUPAC NameN-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1CC(CC)(CC)SC
InChIInChI=1S/C12H25N5S/c1-5-8-13-9-11-14-15-16-17(11)10-12(6-2,7-3)18-4/h13H,5-10H2,1-4H3
InChIKeyXWAZVUMOIKSHLH-UHFFFAOYSA-N
XLogP2.09
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine (CID 114116961) is N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1CC(CC)(CC)SC.
What is the InChIKey of N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is XWAZVUMOIKSHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5S/c1-5-8-13-9-11-14-15-16-17(11)10-12(6-2,7-3)18-4/h13H,5-10H2,1-4H3.
What are the key properties of N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethyl-2-methylsulfanylbutyl)tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114116961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).