1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine

C12H17N5OS — CID 55015770

IUPAC1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine
SMILESCOc1ccc(C(Sc2nnnn2C)C(C)N)cc1
InChIInChI=1S/C12H17N5OS/c1-8(13)11(19-12-14-15-16-17(12)2)9-4-6-10(18-3)7-5-9/h4-8,11H,13H2,1-3H3
InChIKeyPTXGLNCYLXDFDQ-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.40
Rot. Bonds5

About 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine

1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine (PubChem CID 55015770) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine
PubChem CID55015770
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine
SMILESCOc1ccc(C(Sc2nnnn2C)C(C)N)cc1
InChIInChI=1S/C12H17N5OS/c1-8(13)11(19-12-14-15-16-17(12)2)9-4-6-10(18-3)7-5-9/h4-8,11H,13H2,1-3H3
InChIKeyPTXGLNCYLXDFDQ-UHFFFAOYSA-N
XLogP1.40
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine?
The IUPAC name of 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine (CID 55015770) is 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine is COc1ccc(C(Sc2nnnn2C)C(C)N)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine?
The InChIKey is PTXGLNCYLXDFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8(13)11(19-12-14-15-16-17(12)2)9-4-6-10(18-3)7-5-9/h4-8,11H,13H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine?
1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine has a molecular weight of 279.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-(1-methyltetrazol-5-yl)sulfanylpropan-2-amine is sourced from PubChem (CID 55015770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).