N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C18H21N5O2S — CID 6485917

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1ccc(CNCCSc2nnnn2-c2ccccc2)c(OC)c1
InChIInChI=1S/C18H21N5O2S/c1-24-16-9-8-14(17(12-16)25-2)13-19-10-11-26-18-20-21-22-23(18)15-6-4-3-5-7-15/h3-9,12,19H,10-11,13H2,1-2H3
InChIKeyXPKHVNFPYJDXTC-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.56
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 6485917) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID6485917
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1ccc(CNCCSc2nnnn2-c2ccccc2)c(OC)c1
InChIInChI=1S/C18H21N5O2S/c1-24-16-9-8-14(17(12-16)25-2)13-19-10-11-26-18-20-21-22-23(18)15-6-4-3-5-7-15/h3-9,12,19H,10-11,13H2,1-2H3
InChIKeyXPKHVNFPYJDXTC-UHFFFAOYSA-N
XLogP2.56
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 6485917) is N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is COc1ccc(CNCCSc2nnnn2-c2ccccc2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is XPKHVNFPYJDXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-24-16-9-8-14(17(12-16)25-2)13-19-10-11-26-18-20-21-22-23(18)15-6-4-3-5-7-15/h3-9,12,19H,10-11,13H2,1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 371.47 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 6485917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).