3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C14H21N5O — CID 135784855

IUPAC3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C2\CC[C@H]3CCCC[C@H]3C2)[nH]c1=O
InChIInChI=1S/C14H21N5O/c1-9-13(20)15-14(18-16-9)19-17-12-7-6-10-4-2-3-5-11(10)8-12/h10-11H,2-8H2,1H3,(H2,15,18,19,20)/b17-12+/t10-,11+/m1/s1
InChIKeyDWBNFQXZLIEJEK-GWDTZNKJSA-N
MW275.36 g/mol
LogP2.23
Rot. Bonds2

About 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135784855) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135784855
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C2\CC[C@H]3CCCC[C@H]3C2)[nH]c1=O
InChIInChI=1S/C14H21N5O/c1-9-13(20)15-14(18-16-9)19-17-12-7-6-10-4-2-3-5-11(10)8-12/h10-11H,2-8H2,1H3,(H2,15,18,19,20)/b17-12+/t10-,11+/m1/s1
InChIKeyDWBNFQXZLIEJEK-GWDTZNKJSA-N
XLogP2.23
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135784855) is 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C2\CC[C@H]3CCCC[C@H]3C2)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is DWBNFQXZLIEJEK-GWDTZNKJSA-N. The full InChI is InChI=1S/C14H21N5O/c1-9-13(20)15-14(18-16-9)19-17-12-7-6-10-4-2-3-5-11(10)8-12/h10-11H,2-8H2,1H3,(H2,15,18,19,20)/b17-12+/t10-,11+/m1/s1.
What are the key properties of 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 275.36 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135784855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).