N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide

C16H16N6O2S — CID 75443473

IUPACN'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide
SMILESN#Cc1cccc(NC(=O)C(=O)NCCn2c(C3CC3)n[nH]c2=S)c1
InChIInChI=1S/C16H16N6O2S/c17-9-10-2-1-3-12(8-10)19-15(24)14(23)18-6-7-22-13(11-4-5-11)20-21-16(22)25/h1-3,8,11H,4-7H2,(H,18,23)(H,19,24)(H,21,25)
InChIKeyUUIFVDQVQXKZDO-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.44
Rot. Bonds5

About N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide

N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide (PubChem CID 75443473) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide
PubChem CID75443473
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC NameN'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide
SMILESN#Cc1cccc(NC(=O)C(=O)NCCn2c(C3CC3)n[nH]c2=S)c1
InChIInChI=1S/C16H16N6O2S/c17-9-10-2-1-3-12(8-10)19-15(24)14(23)18-6-7-22-13(11-4-5-11)20-21-16(22)25/h1-3,8,11H,4-7H2,(H,18,23)(H,19,24)(H,21,25)
InChIKeyUUIFVDQVQXKZDO-UHFFFAOYSA-N
XLogP1.44
TPSA115.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-4-ylbut-2-enamide
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N-(3-cyanophenyl)-3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
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N-(3-cyanophenyl)-1-methylpiperidine-3-carboxamide
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cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
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1-(3-cyanophenyl)-3-propylthiourea
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1-(2-chloroethyl)-3-(3-cyanophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide?
The IUPAC name of N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide (CID 75443473) is N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide is N#Cc1cccc(NC(=O)C(=O)NCCn2c(C3CC3)n[nH]c2=S)c1.
What is the InChIKey of N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide?
The InChIKey is UUIFVDQVQXKZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c17-9-10-2-1-3-12(8-10)19-15(24)14(23)18-6-7-22-13(11-4-5-11)20-21-16(22)25/h1-3,8,11H,4-7H2,(H,18,23)(H,19,24)(H,21,25).
What are the key properties of N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide?
N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide has a molecular weight of 356.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyanophenyl)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]oxamide is sourced from PubChem (CID 75443473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).