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

C13H19N5OS — CID 6485949

IUPACN-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cccc(CNCCCSc2nnnn2C)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
InChIKeyRZMRGLCUVIIFGT-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.49
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485949) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485949
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cccc(CNCCCSc2nnnn2C)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
InChIKeyRZMRGLCUVIIFGT-UHFFFAOYSA-N
XLogP1.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485949) is N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1cccc(CNCCCSc2nnnn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is RZMRGLCUVIIFGT-UHFFFAOYSA-N. 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.
What are the key properties of N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 293.40 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).