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

C13H15N5S — CID 666472

IUPACN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine
SMILESCn1nnnc1SCCNCC#Cc1ccccc1
InChIInChI=1S/C13H15N5S/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
InChIKeyVXJAYEGPALIBPV-UHFFFAOYSA-N
MW273.37 g/mol
LogP0.94
Rot. Bonds5

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

N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 666472) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine
PubChem CID666472
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC NameN-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine
SMILESCn1nnnc1SCCNCC#Cc1ccccc1
InChIInChI=1S/C13H15N5S/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
InChIKeyVXJAYEGPALIBPV-UHFFFAOYSA-N
XLogP0.94
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 50.94
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?
The IUPAC name of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine (CID 666472) is N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine is Cn1nnnc1SCCNCC#Cc1ccccc1.
What is the InChIKey of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is VXJAYEGPALIBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/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.
What are the key properties of N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine?
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 273.37 g/mol, XLogP of 0.94, 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 is sourced from PubChem (CID 666472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).