2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

C9H18N4S — CID 65294155

IUPAC2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCC(C)C)n1CCN
InChIInChI=1S/C9H18N4S/c1-7(2)6-14-9-12-11-8(3)13(9)5-4-10/h7H,4-6,10H2,1-3H3
InChIKeyLTZISGULMGKVMM-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.29
Rot. Bonds5

About 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (PubChem CID 65294155) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
PubChem CID65294155
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCC(C)C)n1CCN
InChIInChI=1S/C9H18N4S/c1-7(2)6-14-9-12-11-8(3)13(9)5-4-10/h7H,4-6,10H2,1-3H3
InChIKeyLTZISGULMGKVMM-UHFFFAOYSA-N
XLogP1.29
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17136406
2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294744
2-(3-but-2-ynylsulfanyl-5-methyl-1,2,4-triazol-4-yl)ethanamine
CID 65294111
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 106453357
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 65294559
2-[3-(cyclopentylmethylsulfanyl)-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294793
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-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
methyl 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 65294608

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (CID 65294155) is 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCC(C)C)n1CCN.
What is the InChIKey of 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is LTZISGULMGKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-7(2)6-14-9-12-11-8(3)13(9)5-4-10/h7H,4-6,10H2,1-3H3.
What are the key properties of 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 214.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 65294155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).