bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)

C47H53N15O5 — CID 146048921

IUPACbis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.O=c1[nH]c(N/N=C/c2c[nH]c3ccccc23)nnc1Cc1ccccc1.O=c1[nH]c(N/N=C/c2c[nH]c3ccccc23)nnc1Cc1ccccc1
InChIInChI=1S/2C19H16N6O.3C3H7NO/c2*26-18-17(10-13-6-2-1-3-7-13)23-25-19(22-18)24-21-12-14-11-20-16-9-5-4-8-15(14)16;3*1-4(2)3-5/h2*1-9,11-12,20H,10H2,(H2,22,24,25,26);3*3H,1-2H3/b2*21-12+;;;
InChIKeyDZRWXKQCNBKHIP-KRBQHSHKSA-N
MW908.04 g/mol
LogP4.48
Rot. Bonds13

About bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)

bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide) (PubChem CID 146048921) has the molecular formula C47H53N15O5 and a molecular weight of 908.04 g/mol. Its IUPAC name is bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide).

Molecular Properties

Compound Namebis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)
PubChem CID146048921
Molecular FormulaC47H53N15O5
Molecular Weight908.04 g/mol
Exact Mass907.44
IUPAC Namebis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)
SMILESCN(C)C=O.CN(C)C=O.CN(C)C=O.O=c1[nH]c(N/N=C/c2c[nH]c3ccccc23)nnc1Cc1ccccc1.O=c1[nH]c(N/N=C/c2c[nH]c3ccccc23)nnc1Cc1ccccc1
InChIInChI=1S/2C19H16N6O.3C3H7NO/c2*26-18-17(10-13-6-2-1-3-7-13)23-25-19(22-18)24-21-12-14-11-20-16-9-5-4-8-15(14)16;3*1-4(2)3-5/h2*1-9,11-12,20H,10H2,(H2,22,24,25,26);3*3H,1-2H3/b2*21-12+;;;
InChIKeyDZRWXKQCNBKHIP-KRBQHSHKSA-N
XLogP4.48
TPSA258.57 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.04
LogP ≤ 54.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

6-benzyl-3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135520951
6-benzyl-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135544495
6-benzyl-3-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135439788
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135517100
2-N-(1H-indol-3-ylmethylideneamino)-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171147964
6-benzyl-3-hydrazinyl-4H-1,2,4-triazin-5-one
CID 135408009
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
6-benzyl-3-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135456443
2-N-(1H-indol-3-ylmethylideneamino)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092789
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 136717071
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
6-benzyl-3-(2-but-1-enylhydrazinyl)-4H-1,2,4-triazin-5-one
CID 135682730

Frequently Asked Questions

What is the IUPAC name of bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)?
The IUPAC name of bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide) (CID 146048921) is bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide).
What is the SMILES notation for bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)?
The canonical SMILES for bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.CN(C)C=O.O=c1[nH]c(N/N=C/c2c[nH]c3ccccc23)nnc1Cc1ccccc1.O=c1[nH]c(N/N=C/c2c[nH]c3ccccc23)nnc1Cc1ccccc1.
What is the InChIKey of bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)?
The InChIKey is DZRWXKQCNBKHIP-KRBQHSHKSA-N. The full InChI is InChI=1S/2C19H16N6O.3C3H7NO/c2*26-18-17(10-13-6-2-1-3-7-13)23-25-19(22-18)24-21-12-14-11-20-16-9-5-4-8-15(14)16;3*1-4(2)3-5/h2*1-9,11-12,20H,10H2,(H2,22,24,25,26);3*3H,1-2H3/b2*21-12+;;;.
What are the key properties of bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide)?
bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide) has a molecular weight of 908.04 g/mol, XLogP of 4.48, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-benzyl-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one);tris(N,N-dimethylformamide) is sourced from PubChem (CID 146048921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).