N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine

C14H19N5OS — CID 63804770

IUPACN-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nnnn2C2CC2)cc1
InChIInChI=1S/C14H19N5OS/c1-20-9-8-15-10-11-2-6-13(7-3-11)21-14-16-17-18-19(14)12-4-5-12/h2-3,6-7,12,15H,4-5,8-10H2,1H3
InChIKeyXONWGXWUJIYHLN-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.90
Rot. Bonds8

About N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine

N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 63804770) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID63804770
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC NameN-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nnnn2C2CC2)cc1
InChIInChI=1S/C14H19N5OS/c1-20-9-8-15-10-11-2-6-13(7-3-11)21-14-16-17-18-19(14)12-4-5-12/h2-3,6-7,12,15H,4-5,8-10H2,1H3
InChIKeyXONWGXWUJIYHLN-UHFFFAOYSA-N
XLogP1.90
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.90
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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Related Compounds

[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methanamine
CID 43528934
2-methoxy-N-[[1-(4-methylcyclohexyl)tetrazol-5-yl]methyl]ethanamine
CID 62737442
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
CID 62577032
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-1-amine
CID 63805118
N-[[1-(2,3-dihydro-1H-inden-2-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107853826
4-(1-cyclopropyltetrazol-5-yl)sulfanylbenzaldehyde
CID 55240671
N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 63814246
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63805114
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
N-[1-[5-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-pyridinyl]ethyl]propan-1-amine
CID 83109972
N-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1-methoxypropan-2-amine
CID 62576626
N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63804436

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 63804770) is N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Sc2nnnn2C2CC2)cc1.
What is the InChIKey of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is XONWGXWUJIYHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-20-9-8-15-10-11-2-6-13(7-3-11)21-14-16-17-18-19(14)12-4-5-12/h2-3,6-7,12,15H,4-5,8-10H2,1H3.
What are the key properties of N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 305.41 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63804770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).