N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride

C13H18ClN5S — CID 2978872

IUPACN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCC=Cc1ccccc1
InChIInChI=1S/C13H17N5S.ClH/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12;/h2-8,14H,9-11H2,1H3;1H
InChIKeyDNQQJVMWLYQHLI-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.03
Rot. Bonds7

About N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride

N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride (PubChem CID 2978872) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride
PubChem CID2978872
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC NameN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCC=Cc1ccccc1
InChIInChI=1S/C13H17N5S.ClH/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12;/h2-8,14H,9-11H2,1H3;1H
InChIKeyDNQQJVMWLYQHLI-UHFFFAOYSA-N
XLogP2.03
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride 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-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride (CID 2978872) is N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride is Cl.Cn1nnnc1SCCNCC=Cc1ccccc1.
What is the InChIKey of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride?
The InChIKey is DNQQJVMWLYQHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S.ClH/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12;/h2-8,14H,9-11H2,1H3;1H.
What are the key properties of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride?
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride has a molecular weight of 311.84 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 2978872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).