(3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

C13H20N5OS+ — CID 7447662

IUPAC(3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCOc1cccc(C[NH2+]CCCSc2nnnn2C)c1
InChIInChI=1S/C13H19N5OS/c1-18-13(15-16-17-18)20-8-4-7-14-10-11-5-3-6-12(9-11)19-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3/p+1
InChIKeyRZMRGLCUVIIFGT-UHFFFAOYSA-O
MW294.40 g/mol
LogP0.46
Rot. Bonds8

About (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium

(3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (PubChem CID 7447662) has the molecular formula C13H20N5OS+ and a molecular weight of 294.40 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
PubChem CID7447662
Molecular FormulaC13H20N5OS+
Molecular Weight294.40 g/mol
Exact Mass294.14
IUPAC Name(3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium
SMILESCOc1cccc(C[NH2+]CCCSc2nnnn2C)c1
InChIInChI=1S/C13H19N5OS/c1-18-13(15-16-17-18)20-8-4-7-14-10-11-5-3-6-12(9-11)19-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3/p+1
InChIKeyRZMRGLCUVIIFGT-UHFFFAOYSA-O
XLogP0.46
TPSA69.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The IUPAC name of (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium (CID 7447662) is (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium.
What is the SMILES notation for (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The canonical SMILES for (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is COc1cccc(C[NH2+]CCCSc2nnnn2C)c1.
What is the InChIKey of (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
The InChIKey is RZMRGLCUVIIFGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N5OS/c1-18-13(15-16-17-18)20-8-4-7-14-10-11-5-3-6-12(9-11)19-2/h3,5-6,9,14H,4,7-8,10H2,1-2H3/p+1.
What are the key properties of (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium?
(3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium has a molecular weight of 294.40 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl-[3-(1-methyltetrazol-5-yl)sulfanylpropyl]azanium is sourced from PubChem (CID 7447662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).