N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide

C18H17N5O2S — CID 171345001

IUPACN-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(/C=N/n2c(CNC(=O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H17N5O2S/c1-25-15-9-7-13(8-10-15)11-20-23-16(21-22-18(23)26)12-19-17(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,24)(H,22,26)/b20-11+
InChIKeyUXBRLWYRMJRULL-RGVLZGJSSA-N
MW367.43 g/mol
LogP2.76
Rot. Bonds6

About N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide

N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 171345001) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID171345001
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC NameN-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(/C=N/n2c(CNC(=O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H17N5O2S/c1-25-15-9-7-13(8-10-15)11-20-23-16(21-22-18(23)26)12-19-17(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,24)(H,22,26)/b20-11+
InChIKeyUXBRLWYRMJRULL-RGVLZGJSSA-N
XLogP2.76
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide (CID 171345001) is N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(/C=N/n2c(CNC(=O)c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is UXBRLWYRMJRULL-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-25-15-9-7-13(8-10-15)11-20-23-16(21-22-18(23)26)12-19-17(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,24)(H,22,26)/b20-11+.
What are the key properties of N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 367.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 171345001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).