4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile

C13H9N5S — CID 135747002

IUPAC4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile
SMILESCc1c(C#N)nnc2c(S)c(-c3ccccc3)nn12
InChIInChI=1S/C13H9N5S/c1-8-10(7-14)15-16-13-12(19)11(17-18(8)13)9-5-3-2-4-6-9/h2-6,19H,1H3
InChIKeyWNJFPFWGZMJZBR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.26
Rot. Bonds1

About 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile

4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile (PubChem CID 135747002) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile
PubChem CID135747002
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile
SMILESCc1c(C#N)nnc2c(S)c(-c3ccccc3)nn12
InChIInChI=1S/C13H9N5S/c1-8-10(7-14)15-16-13-12(19)11(17-18(8)13)9-5-3-2-4-6-9/h2-6,19H,1H3
InChIKeyWNJFPFWGZMJZBR-UHFFFAOYSA-N
XLogP2.26
TPSA66.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile?
The IUPAC name of 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile (CID 135747002) is 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile?
The canonical SMILES for 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile is Cc1c(C#N)nnc2c(S)c(-c3ccccc3)nn12.
What is the InChIKey of 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile?
The InChIKey is WNJFPFWGZMJZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c1-8-10(7-14)15-16-13-12(19)11(17-18(8)13)9-5-3-2-4-6-9/h2-6,19H,1H3.
What are the key properties of 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile?
4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile has a molecular weight of 267.32 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-phenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile is sourced from PubChem (CID 135747002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).