2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine

C19H23N5O3S — CID 6485918

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(OC)c(OC)cc1CNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H23N5O3S/c1-25-16-12-18(27-3)17(26-2)11-14(16)13-20-9-10-28-19-21-22-23-24(19)15-7-5-4-6-8-15/h4-8,11-12,20H,9-10,13H2,1-3H3
InChIKeyLYUBGAZHTMHXNY-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.57
Rot. Bonds10

About 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine (PubChem CID 6485918) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
PubChem CID6485918
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1cc(OC)c(OC)cc1CNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C19H23N5O3S/c1-25-16-12-18(27-3)17(26-2)11-14(16)13-20-9-10-28-19-21-22-23-24(19)15-7-5-4-6-8-15/h4-8,11-12,20H,9-10,13H2,1-3H3
InChIKeyLYUBGAZHTMHXNY-UHFFFAOYSA-N
XLogP2.57
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine (CID 6485918) is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine is COc1cc(OC)c(OC)cc1CNCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is LYUBGAZHTMHXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-25-16-12-18(27-3)17(26-2)11-14(16)13-20-9-10-28-19-21-22-23-24(19)15-7-5-4-6-8-15/h4-8,11-12,20H,9-10,13H2,1-3H3.
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine?
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 401.49 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 6485918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).