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

C13H16ClN5S — CID 2978940

IUPACN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCC#Cc1ccccc1
InChIInChI=1S/C13H15N5S.ClH/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12;/h2-4,6-7,14H,9-11H2,1H3;1H
InChIKeyXDCGDTAJZBTEEH-UHFFFAOYSA-N
MW309.83 g/mol
LogP1.37
Rot. Bonds5

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

N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride (PubChem CID 2978940) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride
PubChem CID2978940
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC NameN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCC#Cc1ccccc1
InChIInChI=1S/C13H15N5S.ClH/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12;/h2-4,6-7,14H,9-11H2,1H3;1H
InChIKeyXDCGDTAJZBTEEH-UHFFFAOYSA-N
XLogP1.37
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride?
The IUPAC name of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride (CID 2978940) is N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride?
The canonical SMILES for N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride is Cl.Cn1nnnc1SCCNCC#Cc1ccccc1.
What is the InChIKey of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride?
The InChIKey is XDCGDTAJZBTEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S.ClH/c1-18-13(15-16-17-18)19-11-10-14-9-5-8-12-6-3-2-4-7-12;/h2-4,6-7,14H,9-11H2,1H3;1H.
What are the key properties of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride?
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine;hydrochloride has a molecular weight of 309.83 g/mol, XLogP of 1.37, 5 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-yn-1-amine;hydrochloride is sourced from PubChem (CID 2978940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).