3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide

C16H17N7O3 — CID 110511652

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide
SMILESCn1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c2ccccc21
InChIInChI=1S/C16H17N7O3/c1-23-9-10(11-4-2-3-5-12(11)23)8-18-20-13(24)6-7-17-14-15(25)19-16(26)22-21-14/h2-5,8-9H,6-7H2,1H3,(H,17,21)(H,20,24)(H2,19,22,25,26)/b18-8+
InChIKeyFHVZSDXBDCZHJC-QGMBQPNBSA-N
MW355.36 g/mol
LogP-0.10
Rot. Bonds6

About 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide (PubChem CID 110511652) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide
PubChem CID110511652
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide
SMILESCn1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c2ccccc21
InChIInChI=1S/C16H17N7O3/c1-23-9-10(11-4-2-3-5-12(11)23)8-18-20-13(24)6-7-17-14-15(25)19-16(26)22-21-14/h2-5,8-9H,6-7H2,1H3,(H,17,21)(H,20,24)(H2,19,22,25,26)/b18-8+
InChIKeyFHVZSDXBDCZHJC-QGMBQPNBSA-N
XLogP-0.10
TPSA137.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
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'}

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Related Compounds

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide
CID 110511591
2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 110526254
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110511620
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 110511559
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 110511669
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787376
2-(4-fluoroanilino)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 5416866
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide (CID 110511652) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide is Cn1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)c2ccccc21.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide?
The InChIKey is FHVZSDXBDCZHJC-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-23-9-10(11-4-2-3-5-12(11)23)8-18-20-13(24)6-7-17-14-15(25)19-16(26)22-21-14/h2-5,8-9H,6-7H2,1H3,(H,17,21)(H,20,24)(H2,19,22,25,26)/b18-8+.
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide has a molecular weight of 355.36 g/mol, XLogP of -0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide is sourced from PubChem (CID 110511652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).