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

C26H33N7 — CID 45148689

IUPAC3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
SMILESCc1nnc(N/N=C/c2ccc(C(C)(C)C)cc2)nc1N/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33N7/c1-18-23(31-27-16-19-8-12-21(13-9-19)25(2,3)4)29-24(33-30-18)32-28-17-20-10-14-22(15-11-20)26(5,6)7/h8-17H,1-7H3,(H2,29,31,32,33)/b27-16+,28-17+
InChIKeyOJNFOSKTWZLIJH-ODBZBXGJSA-N
MW443.60 g/mol
LogP5.67
Rot. Bonds6

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

3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 45148689) has the molecular formula C26H33N7 and a molecular weight of 443.60 g/mol. Its IUPAC name is 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
PubChem CID45148689
Molecular FormulaC26H33N7
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
SMILESCc1nnc(N/N=C/c2ccc(C(C)(C)C)cc2)nc1N/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H33N7/c1-18-23(31-27-16-19-8-12-21(13-9-19)25(2,3)4)29-24(33-30-18)32-28-17-20-10-14-22(15-11-20)26(5,6)7/h8-17H,1-7H3,(H2,29,31,32,33)/b27-16+,28-17+
InChIKeyOJNFOSKTWZLIJH-ODBZBXGJSA-N
XLogP5.67
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid
CID 45142933
3-N,5-N-bis[(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 71967010
3-N,5-N-bis[(E)-(3-butoxyphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine
CID 18593774
6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514654
5-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-6-N-(4-iodophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6322795
2-[2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 3976826
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 6164765
2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788692
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
2-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
CID 16736452
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
CID 71482556

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine (CID 45148689) is 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine is Cc1nnc(N/N=C/c2ccc(C(C)(C)C)cc2)nc1N/N=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is OJNFOSKTWZLIJH-ODBZBXGJSA-N. The full InChI is InChI=1S/C26H33N7/c1-18-23(31-27-16-19-8-12-21(13-9-19)25(2,3)4)29-24(33-30-18)32-28-17-20-10-14-22(15-11-20)26(5,6)7/h8-17H,1-7H3,(H2,29,31,32,33)/b27-16+,28-17+.
What are the key properties of 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine?
3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 443.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis[(E)-(4-tert-butylphenyl)methylideneamino]-6-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 45148689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).