acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

C12H20N6O2S — CID 154904355

IUPACacetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(=O)O.Cn1cc(CSc2nnc(CCN)n2C)cn1
InChIInChI=1S/C10H16N6S.C2H4O2/c1-15-6-8(5-12-15)7-17-10-14-13-9(3-4-11)16(10)2;1-2(3)4/h5-6H,3-4,7,11H2,1-2H3;1H3,(H,3,4)
InChIKeyIVHLFABELRUKLZ-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.43
Rot. Bonds5

About acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine

acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 154904355) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Nameacetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID154904355
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Nameacetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(=O)O.Cn1cc(CSc2nnc(CCN)n2C)cn1
InChIInChI=1S/C10H16N6S.C2H4O2/c1-15-6-8(5-12-15)7-17-10-14-13-9(3-4-11)16(10)2;1-2(3)4/h5-6H,3-4,7,11H2,1-2H3;1H3,(H,3,4)
InChIKeyIVHLFABELRUKLZ-UHFFFAOYSA-N
XLogP0.43
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine with MolForge

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Related Compounds

acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 154907670
acetic acid;4-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethylfuran-2-carboxamide
CID 154905822
2-[4-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine;dihydrochloride
CID 154907589
2-[[5-(2-aminoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol;hydrochloride
CID 154908685
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
2-[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154906425
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
2-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethanamine;hydrochloride
CID 154905604
N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide
CID 6489568
[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313151
[5-[(1-ethylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 55205251

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine (CID 154904355) is acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is CC(=O)O.Cn1cc(CSc2nnc(CCN)n2C)cn1.
What is the InChIKey of acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is IVHLFABELRUKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6S.C2H4O2/c1-15-6-8(5-12-15)7-17-10-14-13-9(3-4-11)16(10)2;1-2(3)4/h5-6H,3-4,7,11H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine?
acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 312.40 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 154904355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).