acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine

C16H24N6O2S — CID 154906586

IUPACacetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine
SMILESCC(=O)O.Cc1cnc(C)c(Sc2nnc(C3CCCNC3)n2C)n1
InChIInChI=1S/C14H20N6S.C2H4O2/c1-9-7-16-10(2)13(17-9)21-14-19-18-12(20(14)3)11-5-4-6-15-8-11;1-2(3)4/h7,11,15H,4-6,8H2,1-3H3;1H3,(H,3,4)
InChIKeyPNQRVRKRGMPQIL-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.93
Rot. Bonds3

About acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine

acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine (PubChem CID 154906586) has the molecular formula C16H24N6O2S and a molecular weight of 364.48 g/mol. Its IUPAC name is acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine.

Molecular Properties

Compound Nameacetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine
PubChem CID154906586
Molecular FormulaC16H24N6O2S
Molecular Weight364.48 g/mol
Exact Mass364.17
IUPAC Nameacetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine
SMILESCC(=O)O.Cc1cnc(C)c(Sc2nnc(C3CCCNC3)n2C)n1
InChIInChI=1S/C14H20N6S.C2H4O2/c1-9-7-16-10(2)13(17-9)21-14-19-18-12(20(14)3)11-5-4-6-15-8-11;1-2(3)4/h7,11,15H,4-6,8H2,1-3H3;1H3,(H,3,4)
InChIKeyPNQRVRKRGMPQIL-UHFFFAOYSA-N
XLogP1.93
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 154907670
acetic acid;3-methoxy-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 154884884
N,N-diethyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;hydrochloride
CID 154906350
4-methyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154906164
2-methyl-6-[2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 126433916
4-methyl-5-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(trifluoromethyl)pyrimidine
CID 126453410
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
2-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 126452046
N-cyclopropyl-2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126439922
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide
CID 154907963
(3S)-3-(1,4-dimethylimidazol-2-yl)piperidine
CID 96743464

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine?
The IUPAC name of acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine (CID 154906586) is acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine.
What is the SMILES notation for acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine?
The canonical SMILES for acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine is CC(=O)O.Cc1cnc(C)c(Sc2nnc(C3CCCNC3)n2C)n1.
What is the InChIKey of acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine?
The InChIKey is PNQRVRKRGMPQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S.C2H4O2/c1-9-7-16-10(2)13(17-9)21-14-19-18-12(20(14)3)11-5-4-6-15-8-11;1-2(3)4/h7,11,15H,4-6,8H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine?
acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine has a molecular weight of 364.48 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine is sourced from PubChem (CID 154906586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).