1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine

C13H16N6S — CID 43783908

IUPAC1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cn[nH]c1-c1cccs1)c1nncn1C
InChIInChI=1S/C13H16N6S/c1-9(13-18-16-8-19(13)2)14-6-10-7-15-17-12(10)11-4-3-5-20-11/h3-5,7-9,14H,6H2,1-2H3,(H,15,17)
InChIKeyXWXPSMNFJMDKNH-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.12
Rot. Bonds5

About 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine

1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 43783908) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID43783908
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cn[nH]c1-c1cccs1)c1nncn1C
InChIInChI=1S/C13H16N6S/c1-9(13-18-16-8-19(13)2)14-6-10-7-15-17-12(10)11-4-3-5-20-11/h3-5,7-9,14H,6H2,1-2H3,(H,15,17)
InChIKeyXWXPSMNFJMDKNH-UHFFFAOYSA-N
XLogP2.12
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-thiophen-2-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43233218
N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43783911
2-methyl-1-thiophen-2-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43233315
(1R)-1-(3-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81368214
2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 54959684
1-piperidin-1-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 43791776
N-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanamide
CID 54950520
(1R)-1-cyclohexyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81384549
4-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]piperazin-1-amine
CID 83010094
1-methyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrazol-3-amine
CID 54921126
1,3,5-trimethyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]pyrazol-4-amine
CID 43768889
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 95288392

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine (CID 43783908) is 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine is CC(NCc1cn[nH]c1-c1cccs1)c1nncn1C.
What is the InChIKey of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is XWXPSMNFJMDKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-9(13-18-16-8-19(13)2)14-6-10-7-15-17-12(10)11-4-3-5-20-11/h3-5,7-9,14H,6H2,1-2H3,(H,15,17).
What are the key properties of 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine?
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 288.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 43783908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).