[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride

C13H17ClN4S — CID 154904506

IUPAC[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.Cn1c(CN)nnc1SC/C=C/c1ccccc1
InChIInChI=1S/C13H16N4S.ClH/c1-17-12(10-14)15-16-13(17)18-9-5-8-11-6-3-2-4-7-11;/h2-8H,9-10,14H2,1H3;1H/b8-5+;
InChIKeyBEEAWJMRYUFAHK-HAAWTFQLSA-N
MW296.83 g/mol
LogP2.50
Rot. Bonds5

About [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride

[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154904506) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154904506
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESCl.Cn1c(CN)nnc1SC/C=C/c1ccccc1
InChIInChI=1S/C13H16N4S.ClH/c1-17-12(10-14)15-16-13(17)18-9-5-8-11-6-3-2-4-7-11;/h2-8H,9-10,14H2,1H3;1H/b8-5+;
InChIKeyBEEAWJMRYUFAHK-HAAWTFQLSA-N
XLogP2.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride with MolForge

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Related Compounds

[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
CID 75480383
3-(phenoxymethyl)-4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 2963319
[4-methyl-5-(quinolin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 79235646
4-ethyl-3-(4-methylphenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
CID 2048177
4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
CID 2959733
3-(oxan-4-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
CID 75407878
3-(2-bromophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691864
[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104631183
2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
CID 154908685
[4-methyl-5-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905308
[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315151

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154904506) is [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is Cl.Cn1c(CN)nnc1SC/C=C/c1ccccc1.
What is the InChIKey of [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is BEEAWJMRYUFAHK-HAAWTFQLSA-N. The full InChI is InChI=1S/C13H16N4S.ClH/c1-17-12(10-14)15-16-13(17)18-9-5-8-11-6-3-2-4-7-11;/h2-8H,9-10,14H2,1H3;1H/b8-5+;.
What are the key properties of [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 296.83 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154904506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).