2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine

C15H17N5S — CID 666767

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine
SMILESCn1nnnc1SCCNCc1cccc2ccccc12
InChIInChI=1S/C15H17N5S/c1-20-15(17-18-19-20)21-10-9-16-11-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,16H,9-11H2,1H3
InChIKeyNPDVVTZOLCWEDL-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.25
Rot. Bonds6

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine

2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine (PubChem CID 666767) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine
PubChem CID666767
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine
SMILESCn1nnnc1SCCNCc1cccc2ccccc12
InChIInChI=1S/C15H17N5S/c1-20-15(17-18-19-20)21-10-9-16-11-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,16H,9-11H2,1H3
InChIKeyNPDVVTZOLCWEDL-UHFFFAOYSA-N
XLogP2.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 2630172
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CID 2966768
CID 2966768
CID 2997076
CID 2997076
CID 4717875
CID 4717875
CID 4875437
CID 4875437
CID 4878952
CID 4878952
CID 4719587
CID 4719587
CID 4721373
CID 4721373
CID 4727868
CID 4727868
CID 6485963
CID 6485963
CID 1814914
CID 1814914
CID 1855577
CID 1855577

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine (CID 666767) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine is Cn1nnnc1SCCNCc1cccc2ccccc12.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine?
The InChIKey is NPDVVTZOLCWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-20-15(17-18-19-20)21-10-9-16-11-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,16H,9-11H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine?
2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine has a molecular weight of 299.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-(naphthalen-1-ylmethyl)ethanamine is sourced from PubChem (CID 666767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).