3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

C18H18N4O3S — CID 3243621

IUPAC3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C18H18N4O3S/c1-24-14-8-12(9-15(10-14)25-2)17(23)19-11-16-20-21-18(26)22(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)(H,21,26)
InChIKeyNIFNMPMIISLEDI-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.88
Rot. Bonds6

About 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 3243621) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID3243621
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C18H18N4O3S/c1-24-14-8-12(9-15(10-14)25-2)17(23)19-11-16-20-21-18(26)22(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)(H,21,26)
InChIKeyNIFNMPMIISLEDI-UHFFFAOYSA-N
XLogP2.88
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 3243621) is 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is COc1cc(OC)cc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is NIFNMPMIISLEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-24-14-8-12(9-15(10-14)25-2)17(23)19-11-16-20-21-18(26)22(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)(H,21,26).
What are the key properties of 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 370.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 3243621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).