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

C12H15Cl2N5OS — CID 4719580

IUPACN-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1C
InChIInChI=1S/C12H15Cl2N5OS/c1-19-12(16-17-18-19)21-4-3-15-7-8-5-9(13)6-10(14)11(8)20-2/h5-6,15H,3-4,7H2,1-2H3
InChIKeyONINPAYUJYXDCL-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.41
Rot. Bonds7

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

N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (PubChem CID 4719580) has the molecular formula C12H15Cl2N5OS and a molecular weight of 348.26 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
PubChem CID4719580
Molecular FormulaC12H15Cl2N5OS
Molecular Weight348.26 g/mol
Exact Mass347.04
IUPAC NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
SMILESCOc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1C
InChIInChI=1S/C12H15Cl2N5OS/c1-19-12(16-17-18-19)21-4-3-15-7-8-5-9(13)6-10(14)11(8)20-2/h5-6,15H,3-4,7H2,1-2H3
InChIKeyONINPAYUJYXDCL-UHFFFAOYSA-N
XLogP2.41
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.41
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-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine (CID 4719580) is N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is COc1c(Cl)cc(Cl)cc1CNCCSc1nnnn1C.
What is the InChIKey of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is ONINPAYUJYXDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N5OS/c1-19-12(16-17-18-19)21-4-3-15-7-8-5-9(13)6-10(14)11(8)20-2/h5-6,15H,3-4,7H2,1-2H3.
What are the key properties of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine?
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 348.26 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 4719580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).