N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

C12H17N5OS — CID 666920

IUPACN-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1
InChIInChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-7-6-13-9-10-4-3-5-11(8-10)18-2/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeySMTXHKNNIPKXJY-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.10
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine

N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 666920) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID666920
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1cccc(CNCCSc2nnnn2C)c1
InChIInChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-7-6-13-9-10-4-3-5-11(8-10)18-2/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeySMTXHKNNIPKXJY-UHFFFAOYSA-N
XLogP1.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 666920) is N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1cccc(CNCCSc2nnnn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is SMTXHKNNIPKXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-17-12(14-15-16-17)19-7-6-13-9-10-4-3-5-11(8-10)18-2/h3-5,8,13H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 279.37 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 666920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).