N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C18H21N5OS — CID 6485926

IUPACN-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C18H21N5OS/c1-24-17-10-8-15(9-11-17)14-19-12-5-13-25-18-20-21-22-23(18)16-6-3-2-4-7-16/h2-4,6-11,19H,5,12-14H2,1H3
InChIKeyALDAXGSBLKPLSE-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.94
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485926) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485926
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C18H21N5OS/c1-24-17-10-8-15(9-11-17)14-19-12-5-13-25-18-20-21-22-23(18)16-6-3-2-4-7-16/h2-4,6-11,19H,5,12-14H2,1H3
InChIKeyALDAXGSBLKPLSE-UHFFFAOYSA-N
XLogP2.94
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.94
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-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485926) is N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is COc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is ALDAXGSBLKPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-24-17-10-8-15(9-11-17)14-19-12-5-13-25-18-20-21-22-23(18)16-6-3-2-4-7-16/h2-4,6-11,19H,5,12-14H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 355.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).