N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride

C10H19ClN4O2S2 — CID 154906590

IUPACN-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESC=CCn1c(CNC)nnc1SCCS(C)(=O)=O.Cl
InChIInChI=1S/C10H18N4O2S2.ClH/c1-4-5-14-9(8-11-2)12-13-10(14)17-6-7-18(3,15)16;/h4,11H,1,5-8H2,2-3H3;1H
InChIKeyRDHRYKALBPQUEP-UHFFFAOYSA-N
MW326.88 g/mol
LogP0.74
Rot. Bonds8

About N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride

N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (PubChem CID 154906590) has the molecular formula C10H19ClN4O2S2 and a molecular weight of 326.88 g/mol. Its IUPAC name is N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
PubChem CID154906590
Molecular FormulaC10H19ClN4O2S2
Molecular Weight326.88 g/mol
Exact Mass326.06
IUPAC NameN-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
SMILESC=CCn1c(CNC)nnc1SCCS(C)(=O)=O.Cl
InChIInChI=1S/C10H18N4O2S2.ClH/c1-4-5-14-9(8-11-2)12-13-10(14)17-6-7-18(3,15)16;/h4,11H,1,5-8H2,2-3H3;1H
InChIKeyRDHRYKALBPQUEP-UHFFFAOYSA-N
XLogP0.74
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.88
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-[[5-(methylaminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 154906114
N-[[5-[(E)-but-2-enyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzenesulfonamide
CID 59438799
N,N-dimethyl-3-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide;hydrochloride
CID 154905718
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121499107
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
N-[(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
CID 1012320
N-carbamoyl-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135637
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406690
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 112784313
[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905801

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The IUPAC name of N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride (CID 154906590) is N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is C=CCn1c(CNC)nnc1SCCS(C)(=O)=O.Cl.
What is the InChIKey of N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
The InChIKey is RDHRYKALBPQUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S2.ClH/c1-4-5-14-9(8-11-2)12-13-10(14)17-6-7-18(3,15)16;/h4,11H,1,5-8H2,2-3H3;1H.
What are the key properties of N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride?
N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride has a molecular weight of 326.88 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 154906590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).