3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine

C26H33N7O2 — CID 71967010

IUPAC3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCOc1cccc(C=NNc2nnc(C)c(NN=Cc3cccc(OCCCC)c3)n2)c1
InChIInChI=1S/C26H33N7O2/c1-4-6-14-34-23-12-8-10-21(16-23)18-27-31-25-20(3)30-33-26(29-25)32-28-19-22-11-9-13-24(17-22)35-15-7-5-2/h8-13,16-19H,4-7,14-15H2,1-3H3,(H2,29,31,32,33)
InChIKeyPMWYFTMTWJXTCR-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.43
Rot. Bonds14

About 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine

3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 71967010) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
PubChem CID71967010
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCOc1cccc(C=NNc2nnc(C)c(NN=Cc3cccc(OCCCC)c3)n2)c1
InChIInChI=1S/C26H33N7O2/c1-4-6-14-34-23-12-8-10-21(16-23)18-27-31-25-20(3)30-33-26(29-25)32-28-19-22-11-9-13-24(17-22)35-15-7-5-2/h8-13,16-19H,4-7,14-15H2,1-3H3,(H2,29,31,32,33)
InChIKeyPMWYFTMTWJXTCR-UHFFFAOYSA-N
XLogP5.43
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N,5-N-bis[(E)-(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 18593774
N-[(E)-(3-butoxyphenyl)methylideneamino]pyridin-2-amine
CID 110505669
6-methyl-3-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733659
2-[(2Z)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787903
3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733664
[(3-butoxyphenyl)methylideneamino]urea
CID 168531918
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533642
2-[(2E)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733657
3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 45148689
6-methyl-5-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789664
2-[(E)-(3-butoxyphenyl)methylideneamino]guanidine
CID 110340446

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine (CID 71967010) is 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine is CCCCOc1cccc(C=NNc2nnc(C)c(NN=Cc3cccc(OCCCC)c3)n2)c1.
What is the InChIKey of 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is PMWYFTMTWJXTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-4-6-14-34-23-12-8-10-21(16-23)18-27-31-25-20(3)30-33-26(29-25)32-28-19-22-11-9-13-24(17-22)35-15-7-5-2/h8-13,16-19H,4-7,14-15H2,1-3H3,(H2,29,31,32,33).
What are the key properties of 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 475.60 g/mol, XLogP of 5.43, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 71967010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).