2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine

C8H15N5S — CID 77104131

IUPAC2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine
SMILESCC=CCSc1nnnn1CCNC
InChIInChI=1S/C8H15N5S/c1-3-4-7-14-8-10-11-12-13(8)6-5-9-2/h3-4,9H,5-7H2,1-2H3
InChIKeyUQVHXBSIFYHHRH-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.56
Rot. Bonds6

About 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine

2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine (PubChem CID 77104131) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine
PubChem CID77104131
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine
SMILESCC=CCSc1nnnn1CCNC
InChIInChI=1S/C8H15N5S/c1-3-4-7-14-8-10-11-12-13(8)6-5-9-2/h3-4,9H,5-7H2,1-2H3
InChIKeyUQVHXBSIFYHHRH-UHFFFAOYSA-N
XLogP0.56
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine 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-methyl-2-[5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]tetrazol-1-yl]ethanamine
CID 103015642
2-(5-cycloheptylsulfanyltetrazol-1-yl)-N-methylethanamine
CID 82923934
2-[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
CID 105375397
2-[5-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]tetrazol-1-yl]-N-methylethanamine
CID 116524165
N-[2-[5-(2-propan-2-ylsulfanylethylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
CID 114268875
1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole
CID 76879680
2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylacetaldehyde
CID 173388789
2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 146534466
2-[5-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)tetrazol-1-yl]-N-methylethanamine
CID 79226936
N-ethyl-2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethanamine
CID 114476900
1-(3-methoxyphenyl)-2-[1-[2-(methylamino)ethyl]tetrazol-5-yl]sulfanylethanol
CID 81135186
N-methyl-2-[5-(2,2,5,5-tetramethyloxolan-3-yl)sulfanyltetrazol-1-yl]ethanamine
CID 114624130

Frequently Asked Questions

What is the IUPAC name of 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine?
The IUPAC name of 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine (CID 77104131) is 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine is CC=CCSc1nnnn1CCNC.
What is the InChIKey of 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine?
The InChIKey is UQVHXBSIFYHHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-3-4-7-14-8-10-11-12-13(8)6-5-9-2/h3-4,9H,5-7H2,1-2H3.
What are the key properties of 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine?
2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine has a molecular weight of 213.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-but-2-enylsulfanyltetrazol-1-yl)-N-methylethanamine is sourced from PubChem (CID 77104131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).