N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide

C20H14N8OS — CID 13291130

IUPACN-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESNc1c(-c2nnc(NC(=O)c3ccccc3)s2)nnc2cc(-c3ccccc3)nn12
InChIInChI=1S/C20H14N8OS/c21-17-16(19-25-26-20(30-19)22-18(29)13-9-5-2-6-10-13)24-23-15-11-14(27-28(15)17)12-7-3-1-4-8-12/h1-11H,21H2,(H,22,26,29)
InChIKeyMQGBAJDKYTZCFY-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.14
Rot. Bonds4

About N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide

N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 13291130) has the molecular formula C20H14N8OS and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID13291130
Molecular FormulaC20H14N8OS
Molecular Weight414.45 g/mol
Exact Mass414.10
IUPAC NameN-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESNc1c(-c2nnc(NC(=O)c3ccccc3)s2)nnc2cc(-c3ccccc3)nn12
InChIInChI=1S/C20H14N8OS/c21-17-16(19-25-26-20(30-19)22-18(29)13-9-5-2-6-10-13)24-23-15-11-14(27-28(15)17)12-7-3-1-4-8-12/h1-11H,21H2,(H,22,26,29)
InChIKeyMQGBAJDKYTZCFY-UHFFFAOYSA-N
XLogP3.14
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 13291130) is N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide is Nc1c(-c2nnc(NC(=O)c3ccccc3)s2)nnc2cc(-c3ccccc3)nn12.
What is the InChIKey of N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MQGBAJDKYTZCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8OS/c21-17-16(19-25-26-20(30-19)22-18(29)13-9-5-2-6-10-13)24-23-15-11-14(27-28(15)17)12-7-3-1-4-8-12/h1-11H,21H2,(H,22,26,29).
What are the key properties of N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 414.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-amino-7-phenylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 13291130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).