4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline

C11H15N5OS — CID 63678022

IUPAC4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline
SMILESCCCOc1cc(Sc2nnnn2C)ccc1N
InChIInChI=1S/C11H15N5OS/c1-3-6-17-10-7-8(4-5-9(10)12)18-11-13-14-15-16(11)2/h4-5,7H,3,6,12H2,1-2H3
InChIKeyOQPYJNWHSDASGT-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.73
Rot. Bonds5

About 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline

4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline (PubChem CID 63678022) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline
PubChem CID63678022
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline
SMILESCCCOc1cc(Sc2nnnn2C)ccc1N
InChIInChI=1S/C11H15N5OS/c1-3-6-17-10-7-8(4-5-9(10)12)18-11-13-14-15-16(11)2/h4-5,7H,3,6,12H2,1-2H3
InChIKeyOQPYJNWHSDASGT-UHFFFAOYSA-N
XLogP1.73
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline (CID 63678022) is 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline is CCCOc1cc(Sc2nnnn2C)ccc1N.
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline?
The InChIKey is OQPYJNWHSDASGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-3-6-17-10-7-8(4-5-9(10)12)18-11-13-14-15-16(11)2/h4-5,7H,3,6,12H2,1-2H3.
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline?
4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline has a molecular weight of 265.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline is sourced from PubChem (CID 63678022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).