2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C11H15N5S — CID 55016371

IUPAC2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCc1ccc(C(CN)Sc2nnnn2C)cc1
InChIInChI=1S/C11H15N5S/c1-8-3-5-9(6-4-8)10(7-12)17-11-13-14-15-16(11)2/h3-6,10H,7,12H2,1-2H3
InChIKeyPBTNQMQOMNAEKP-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.31
Rot. Bonds4

About 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine

2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 55016371) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID55016371
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCc1ccc(C(CN)Sc2nnnn2C)cc1
InChIInChI=1S/C11H15N5S/c1-8-3-5-9(6-4-8)10(7-12)17-11-13-14-15-16(11)2/h3-6,10H,7,12H2,1-2H3
InChIKeyPBTNQMQOMNAEKP-UHFFFAOYSA-N
XLogP1.31
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 55016371) is 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine is Cc1ccc(C(CN)Sc2nnnn2C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is PBTNQMQOMNAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-8-3-5-9(6-4-8)10(7-12)17-11-13-14-15-16(11)2/h3-6,10H,7,12H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 249.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 55016371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).