N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine

C13H17ClN4OS — CID 114864757

IUPACN-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1Sc1n[nH]c(C)n1
InChIInChI=1S/C13H17ClN4OS/c1-9-16-13(18-17-9)20-12-7-11(14)4-3-10(12)8-15-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17,18)
InChIKeyKRXYDZMSIMKWEW-UHFFFAOYSA-N
MW312.83 g/mol
LogP2.65
Rot. Bonds7

About N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine

N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (PubChem CID 114864757) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
PubChem CID114864757
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC NameN-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1Sc1n[nH]c(C)n1
InChIInChI=1S/C13H17ClN4OS/c1-9-16-13(18-17-9)20-12-7-11(14)4-3-10(12)8-15-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17,18)
InChIKeyKRXYDZMSIMKWEW-UHFFFAOYSA-N
XLogP2.65
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine with MolForge

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Related Compounds

2-methoxy-N-[[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63814940
N-[[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926720
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 114863981
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863790
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908
1-[5-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 114850641
5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849967
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114864663

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (CID 114864757) is N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Cl)cc1Sc1n[nH]c(C)n1.
What is the InChIKey of N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is KRXYDZMSIMKWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-9-16-13(18-17-9)20-12-7-11(14)4-3-10(12)8-15-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17,18).
What are the key properties of N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 312.83 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114864757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).