3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide

C18H20N10O2 — CID 86345109

IUPAC3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide
SMILESCCn1cc2cc(Nc3nc(NC4=C(N)COC=C4)nnc3C(=O)NN)ccc2n1
InChIInChI=1S/C18H20N10O2/c1-2-28-8-10-7-11(3-4-13(10)27-28)21-16-15(17(29)24-20)25-26-18(23-16)22-14-5-6-30-9-12(14)19/h3-8H,2,9,19-20H2,1H3,(H,24,29)(H2,21,22,23,26)
InChIKeyOFZQVDYKLLSFPG-UHFFFAOYSA-N
MW408.43 g/mol
LogP0.71
Rot. Bonds6

About 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide

3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide (PubChem CID 86345109) has the molecular formula C18H20N10O2 and a molecular weight of 408.43 g/mol. Its IUPAC name is 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide.

Molecular Properties

Compound Name3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide
PubChem CID86345109
Molecular FormulaC18H20N10O2
Molecular Weight408.43 g/mol
Exact Mass408.18
IUPAC Name3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide
SMILESCCn1cc2cc(Nc3nc(NC4=C(N)COC=C4)nnc3C(=O)NN)ccc2n1
InChIInChI=1S/C18H20N10O2/c1-2-28-8-10-7-11(3-4-13(10)27-28)21-16-15(17(29)24-20)25-26-18(23-16)22-14-5-6-30-9-12(14)19/h3-8H,2,9,19-20H2,1H3,(H,24,29)(H2,21,22,23,26)
InChIKeyOFZQVDYKLLSFPG-UHFFFAOYSA-N
XLogP0.71
TPSA170.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide?
The IUPAC name of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide (CID 86345109) is 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide.
What is the SMILES notation for 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide?
The canonical SMILES for 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide is CCn1cc2cc(Nc3nc(NC4=C(N)COC=C4)nnc3C(=O)NN)ccc2n1.
What is the InChIKey of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide?
The InChIKey is OFZQVDYKLLSFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N10O2/c1-2-28-8-10-7-11(3-4-13(10)27-28)21-16-15(17(29)24-20)25-26-18(23-16)22-14-5-6-30-9-12(14)19/h3-8H,2,9,19-20H2,1H3,(H,24,29)(H2,21,22,23,26).
What are the key properties of 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide?
3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide has a molecular weight of 408.43 g/mol, XLogP of 0.71, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2H-pyran-4-yl)amino]-5-[(2-ethylindazol-5-yl)amino]-1,2,4-triazine-6-carbohydrazide is sourced from PubChem (CID 86345109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).