acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

C18H24N4O4S — CID 154903952

IUPACacetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCC(=O)O.Cn1c(SCc2ccc(C(=O)O)cc2)nnc1C1CCNCC1
InChIInChI=1S/C16H20N4O2S.C2H4O2/c1-20-14(12-6-8-17-9-7-12)18-19-16(20)23-10-11-2-4-13(5-3-11)15(21)22;1-2(3)4/h2-5,12,17H,6-10H2,1H3,(H,21,22);1H3,(H,3,4)
InChIKeyMVQVNKCQLNHKHW-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.36
Rot. Bonds5

About acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (PubChem CID 154903952) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Nameacetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
PubChem CID154903952
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Nameacetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
SMILESCC(=O)O.Cn1c(SCc2ccc(C(=O)O)cc2)nnc1C1CCNCC1
InChIInChI=1S/C16H20N4O2S.C2H4O2/c1-20-14(12-6-8-17-9-7-12)18-19-16(20)23-10-11-2-4-13(5-3-11)15(21)22;1-2(3)4/h2-5,12,17H,6-10H2,1H3,(H,21,22);1H3,(H,3,4)
InChIKeyMVQVNKCQLNHKHW-UHFFFAOYSA-N
XLogP2.36
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 154906346
acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 154907670
[4-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 3231987
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
4-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46675791
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
acetic acid;5-tert-butyl-4-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carboxamide
CID 154907963
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid (CID 154903952) is acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is CC(=O)O.Cn1c(SCc2ccc(C(=O)O)cc2)nnc1C1CCNCC1.
What is the InChIKey of acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
The InChIKey is MVQVNKCQLNHKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.C2H4O2/c1-20-14(12-6-8-17-9-7-12)18-19-16(20)23-10-11-2-4-13(5-3-11)15(21)22;1-2(3)4/h2-5,12,17H,6-10H2,1H3,(H,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid?
acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid has a molecular weight of 392.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 154903952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).