N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide

C19H26N4O4S — CID 56537982

IUPACN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2n[nH]c(=S)n2C2CC2)cc(OCC)c1OCC
InChIInChI=1S/C19H26N4O4S/c1-4-25-14-9-12(10-15(26-5-2)17(14)27-6-3)18(24)20-11-16-21-22-19(28)23(16)13-7-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,24)(H,22,28)
InChIKeyKIRNGAOUROFVGX-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.40
Rot. Bonds10

About N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide (PubChem CID 56537982) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
PubChem CID56537982
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC NameN-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)NCc2n[nH]c(=S)n2C2CC2)cc(OCC)c1OCC
InChIInChI=1S/C19H26N4O4S/c1-4-25-14-9-12(10-15(26-5-2)17(14)27-6-3)18(24)20-11-16-21-22-19(28)23(16)13-7-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,24)(H,22,28)
InChIKeyKIRNGAOUROFVGX-UHFFFAOYSA-N
XLogP3.40
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide with MolForge

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Related Compounds

N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(difluoromethoxy)benzamide
CID 99805745
N-[2-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 56546926
4-tert-butyl-N-[1-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 56576469
N-[3-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 56537603
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 56537599
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 56576280
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 56576439
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
CID 56535930
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99123287
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 99717323
4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17021247
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
CID 99697012

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide (CID 56537982) is N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)NCc2n[nH]c(=S)n2C2CC2)cc(OCC)c1OCC.
What is the InChIKey of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide?
The InChIKey is KIRNGAOUROFVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-4-25-14-9-12(10-15(26-5-2)17(14)27-6-3)18(24)20-11-16-21-22-19(28)23(16)13-7-8-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,24)(H,22,28).
What are the key properties of N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide?
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide has a molecular weight of 406.51 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 56537982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).