acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine

C16H18N6O3S — CID 154905666

IUPACacetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(=O)O.COc1cccc(-n2c(CN)nnc2Sc2cnccn2)c1
InChIInChI=1S/C14H14N6OS.C2H4O2/c1-21-11-4-2-3-10(7-11)20-12(8-15)18-19-14(20)22-13-9-16-5-6-17-13;1-2(3)4/h2-7,9H,8,15H2,1H3;1H3,(H,3,4)
InChIKeyXZNVJPSKDMYEJQ-UHFFFAOYSA-N
MW374.43 g/mol
LogP1.77
Rot. Bonds5

About acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine

acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 154905666) has the molecular formula C16H18N6O3S and a molecular weight of 374.43 g/mol. Its IUPAC name is acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Nameacetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine
PubChem CID154905666
Molecular FormulaC16H18N6O3S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Nameacetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine
SMILESCC(=O)O.COc1cccc(-n2c(CN)nnc2Sc2cnccn2)c1
InChIInChI=1S/C14H14N6OS.C2H4O2/c1-21-11-4-2-3-10(7-11)20-12(8-15)18-19-14(20)22-13-9-16-5-6-17-13;1-2(3)4/h2-7,9H,8,15H2,1H3;1H3,(H,3,4)
InChIKeyXZNVJPSKDMYEJQ-UHFFFAOYSA-N
XLogP1.77
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1432488
2-[1-(3-methoxyphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336440
2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56719408
6-[[4-(3-methoxyphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4068478
2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456090
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 55524989
N-[[4-(3-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 7085572
[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methanamine
CID 82396636
N-[2-[5-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4617123

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine (CID 154905666) is acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine is CC(=O)O.COc1cccc(-n2c(CN)nnc2Sc2cnccn2)c1.
What is the InChIKey of acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XZNVJPSKDMYEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS.C2H4O2/c1-21-11-4-2-3-10(7-11)20-12(8-15)18-19-14(20)22-13-9-16-5-6-17-13;1-2(3)4/h2-7,9H,8,15H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine?
acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 374.43 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-(3-methoxyphenyl)-5-pyrazin-2-ylsulfanyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 154905666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).