2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine

C9H14N4S — CID 65294111

IUPAC2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine
SMILESCC#CCSc1nnc(C)n1CCN
InChIInChI=1S/C9H14N4S/c1-3-4-7-14-9-12-11-8(2)13(9)6-5-10/h5-7,10H2,1-2H3
InChIKeySAWONQXTLQFESK-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.66
Rot. Bonds4

About 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine

2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine (PubChem CID 65294111) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine
PubChem CID65294111
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine
SMILESCC#CCSc1nnc(C)n1CCN
InChIInChI=1S/C9H14N4S/c1-3-4-7-14-9-12-11-8(2)13(9)6-5-10/h5-7,10H2,1-2H3
InChIKeySAWONQXTLQFESK-UHFFFAOYSA-N
XLogP0.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-2,2-dimethylbutanenitrile
CID 65294397
2-[3-methyl-5-[2-(2-methylimidazol-1-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298923
2-[3-(cyclopentylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294793
2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294744
2-[3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 112589758
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 114930401
2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298973
2-[3-methyl-5-(3-pyrrolidin-1-ylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294883
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine?
The IUPAC name of 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine (CID 65294111) is 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine is CC#CCSc1nnc(C)n1CCN.
What is the InChIKey of 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine?
The InChIKey is SAWONQXTLQFESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-3-4-7-14-9-12-11-8(2)13(9)6-5-10/h5-7,10H2,1-2H3.
What are the key properties of 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine?
2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine has a molecular weight of 210.31 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine is sourced from PubChem (CID 65294111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).