3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile

C16H15N5O3S — CID 73347951

IUPAC3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile
SMILESCOc1cc(-c2nc(=S)n3c(C)n[nH]c3c2C#N)cc(OC)c1OC
InChIInChI=1S/C16H15N5O3S/c1-8-19-20-15-10(7-17)13(18-16(25)21(8)15)9-5-11(22-2)14(24-4)12(6-9)23-3/h5-6,20H,1-4H3
InChIKeyDOZZTJOZWLFXGN-UHFFFAOYSA-N
MW357.40 g/mol
LogP2.66
Rot. Bonds4

About 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile

3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile (PubChem CID 73347951) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile
PubChem CID73347951
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile
SMILESCOc1cc(-c2nc(=S)n3c(C)n[nH]c3c2C#N)cc(OC)c1OC
InChIInChI=1S/C16H15N5O3S/c1-8-19-20-15-10(7-17)13(18-16(25)21(8)15)9-5-11(22-2)14(24-4)12(6-9)23-3/h5-6,20H,1-4H3
InChIKeyDOZZTJOZWLFXGN-UHFFFAOYSA-N
XLogP2.66
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
The IUPAC name of 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile (CID 73347951) is 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile.
What is the SMILES notation for 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
The canonical SMILES for 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile is COc1cc(-c2nc(=S)n3c(C)n[nH]c3c2C#N)cc(OC)c1OC.
What is the InChIKey of 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
The InChIKey is DOZZTJOZWLFXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-8-19-20-15-10(7-17)13(18-16(25)21(8)15)9-5-11(22-2)14(24-4)12(6-9)23-3/h5-6,20H,1-4H3.
What are the key properties of 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile?
3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile has a molecular weight of 357.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfanylidene-7-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[4,3-c]pyrimidine-8-carbonitrile is sourced from PubChem (CID 73347951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).