N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine

C12H18N6S — CID 46988532

IUPACN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
SMILESC=CCn1cc(CNCCSc2cn[nH]n2)c(C)n1
InChIInChI=1S/C12H18N6S/c1-3-5-18-9-11(10(2)16-18)7-13-4-6-19-12-8-14-17-15-12/h3,8-9,13H,1,4-7H2,2H3,(H,14,15,17)
InChIKeyUCYRNHUOCFMOJG-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.38
Rot. Bonds8

About N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine

N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine (PubChem CID 46988532) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
PubChem CID46988532
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC NameN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
SMILESC=CCn1cc(CNCCSc2cn[nH]n2)c(C)n1
InChIInChI=1S/C12H18N6S/c1-3-5-18-9-11(10(2)16-18)7-13-4-6-19-12-8-14-17-15-12/h3,8-9,13H,1,4-7H2,2H3,(H,14,15,17)
InChIKeyUCYRNHUOCFMOJG-UHFFFAOYSA-N
XLogP1.38
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 46995894
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)ethanamine
CID 46993306
3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione
CID 46982598
4-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 46994344
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(1-prop-2-enylpyrrolidin-3-yl)methanamine
CID 46989875
N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46991536
N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 46987984
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46990128
N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46993041
(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595326
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
CID 46986039
(1R)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595327

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine?
The IUPAC name of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine (CID 46988532) is N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine.
What is the SMILES notation for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine?
The canonical SMILES for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine is C=CCn1cc(CNCCSc2cn[nH]n2)c(C)n1.
What is the InChIKey of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine?
The InChIKey is UCYRNHUOCFMOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-3-5-18-9-11(10(2)16-18)7-13-4-6-19-12-8-14-17-15-12/h3,8-9,13H,1,4-7H2,2H3,(H,14,15,17).
What are the key properties of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine?
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine has a molecular weight of 278.38 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine is sourced from PubChem (CID 46988532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).