[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C12H16N4OS — CID 63313641

IUPAC[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCOc1ccccc1
InChIInChI=1S/C12H16N4OS/c1-16-11(9-13)14-15-12(16)18-8-7-17-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3
InChIKeyHMWQVTNEPMUQBU-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.44
Rot. Bonds6

About [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313641) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63313641
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCCOc1ccccc1
InChIInChI=1S/C12H16N4OS/c1-16-11(9-13)14-15-12(16)18-8-7-17-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3
InChIKeyHMWQVTNEPMUQBU-UHFFFAOYSA-N
XLogP1.44
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314105
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315151
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585
[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104563720
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154904506
3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161499
(E)-3-(furan-2-yl)-N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-en-1-amine
CID 126467527

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63313641) is [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCCOc1ccccc1.
What is the InChIKey of [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is HMWQVTNEPMUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-16-11(9-13)14-15-12(16)18-8-7-17-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3.
What are the key properties of [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 264.35 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).