2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine

C9H14N6S — CID 63820113

IUPAC2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(Sc2ncn[nH]2)c1CCN
InChIInChI=1S/C9H14N6S/c1-6-7(3-4-10)8(15(2)14-6)16-9-11-5-12-13-9/h5H,3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyNVSQKELHMNLNRV-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.50
Rot. Bonds4

About 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine

2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine (PubChem CID 63820113) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine
PubChem CID63820113
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine
SMILESCc1nn(C)c(Sc2ncn[nH]2)c1CCN
InChIInChI=1S/C9H14N6S/c1-6-7(3-4-10)8(15(2)14-6)16-9-11-5-12-13-9/h5H,3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyNVSQKELHMNLNRV-UHFFFAOYSA-N
XLogP0.50
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dimethyl-5-pyridin-2-ylsulfanylpyrazol-4-yl)ethanamine
CID 63819797
2-[5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1,3-dimethylpyrazol-4-yl]ethanamine
CID 102926248
[5-(1H-imidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
CID 107780981
2-[5-[(4-chlorophenyl)methylsulfanyl]-1,3-dimethylpyrazol-4-yl]ethanamine
CID 114792481
2-[4-(aminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-1H-pyrimidin-6-one
CID 63808329
2-(1,3,5-trimethylpyrazol-4-yl)ethanamine;hydrochloride
CID 50988502
2-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]ethanamine
CID 105492843
2-[5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 114865862
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
2-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]ethanamine
CID 63783708
[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methanamine
CID 63756336
2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-(1,3,5-trimethylpyrazol-4-yl)methylideneamino]acetamide
CID 17383414

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine (CID 63820113) is 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine is Cc1nn(C)c(Sc2ncn[nH]2)c1CCN.
What is the InChIKey of 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine?
The InChIKey is NVSQKELHMNLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-6-7(3-4-10)8(15(2)14-6)16-9-11-5-12-13-9/h5H,3-4,10H2,1-2H3,(H,11,12,13).
What are the key properties of 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine?
2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine has a molecular weight of 238.32 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]ethanamine is sourced from PubChem (CID 63820113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).