4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide

C14H15N5O3S — CID 4189320

IUPAC4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide
SMILESCC(C)=NNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H15N5O3S/c1-8(2)16-17-11(20)10-5-3-9(4-6-10)7-23-13-12(21)15-14(22)19-18-13/h3-6H,7H2,1-2H3,(H,17,20)(H2,15,19,21,22)
InChIKeyANQXKIUUCSTINQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.88
Rot. Bonds5

About 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide

4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide (PubChem CID 4189320) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide.

Molecular Properties

Compound Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide
PubChem CID4189320
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Name4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide
SMILESCC(C)=NNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H15N5O3S/c1-8(2)16-17-11(20)10-5-3-9(4-6-10)7-23-13-12(21)15-14(22)19-18-13/h3-6H,7H2,1-2H3,(H,17,20)(H2,15,19,21,22)
InChIKeyANQXKIUUCSTINQ-UHFFFAOYSA-N
XLogP0.88
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide?
The IUPAC name of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide (CID 4189320) is 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide.
What is the SMILES notation for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide?
The canonical SMILES for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide is CC(C)=NNC(=O)c1ccc(CSc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide?
The InChIKey is ANQXKIUUCSTINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-8(2)16-17-11(20)10-5-3-9(4-6-10)7-23-13-12(21)15-14(22)19-18-13/h3-6H,7H2,1-2H3,(H,17,20)(H2,15,19,21,22).
What are the key properties of 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide?
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide has a molecular weight of 333.37 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide is sourced from PubChem (CID 4189320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).