5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide

C20H29N6O5PS — CID 10720071

IUPAC5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCn1nnc(C(N)=O)c1NC(=S)NC(=O)c1ccccc1)OCC
InChIInChI=1S/C20H29N6O5PS/c1-3-30-32(29,31-4-2)14-10-6-9-13-26-18(16(17(21)27)24-25-26)22-20(33)23-19(28)15-11-7-5-8-12-15/h5,7-8,11-12H,3-4,6,9-10,13-14H2,1-2H3,(H2,21,27)(H2,22,23,28,33)
InChIKeyUXNUYAMLPRDLEW-UHFFFAOYSA-N
MW496.53 g/mol
LogP2.94
Rot. Bonds13

About 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide

5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide (PubChem CID 10720071) has the molecular formula C20H29N6O5PS and a molecular weight of 496.53 g/mol. Its IUPAC name is 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide
PubChem CID10720071
Molecular FormulaC20H29N6O5PS
Molecular Weight496.53 g/mol
Exact Mass496.17
IUPAC Name5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide
SMILESCCOP(=O)(CCCCCn1nnc(C(N)=O)c1NC(=S)NC(=O)c1ccccc1)OCC
InChIInChI=1S/C20H29N6O5PS/c1-3-30-32(29,31-4-2)14-10-6-9-13-26-18(16(17(21)27)24-25-26)22-20(33)23-19(28)15-11-7-5-8-12-15/h5,7-8,11-12H,3-4,6,9-10,13-14H2,1-2H3,(H2,21,27)(H2,22,23,28,33)
InChIKeyUXNUYAMLPRDLEW-UHFFFAOYSA-N
XLogP2.94
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide?
The IUPAC name of 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide (CID 10720071) is 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide.
What is the SMILES notation for 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide?
The canonical SMILES for 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide is CCOP(=O)(CCCCCn1nnc(C(N)=O)c1NC(=S)NC(=O)c1ccccc1)OCC.
What is the InChIKey of 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide?
The InChIKey is UXNUYAMLPRDLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N6O5PS/c1-3-30-32(29,31-4-2)14-10-6-9-13-26-18(16(17(21)27)24-25-26)22-20(33)23-19(28)15-11-7-5-8-12-15/h5,7-8,11-12H,3-4,6,9-10,13-14H2,1-2H3,(H2,21,27)(H2,22,23,28,33).
What are the key properties of 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide?
5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzoylcarbamothioylamino)-1-(5-diethoxyphosphorylpentyl)triazole-4-carboxamide is sourced from PubChem (CID 10720071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).