N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide

C13H15N5OS — CID 6905027

IUPACN-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H15N5OS/c1-3-12-16-17-13(20)18(12)14-8-10-4-6-11(7-5-10)15-9(2)19/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)/b14-8+
InChIKeyJCPCWIWLFIQCNI-RIYZIHGNSA-N
MW289.36 g/mol
LogP2.34
Rot. Bonds4

About N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide

N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide (PubChem CID 6905027) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide
PubChem CID6905027
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H15N5OS/c1-3-12-16-17-13(20)18(12)14-8-10-4-6-11(7-5-10)15-9(2)19/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)/b14-8+
InChIKeyJCPCWIWLFIQCNI-RIYZIHGNSA-N
XLogP2.34
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-[(E)-(2-methylprop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
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N-[3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]acetamide
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4-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)-5-phenyl-4H-1,2,4-triazole-3-thiol
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CID 6858457
Kbf-611
CID 9574904
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide (CID 6905027) is N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide is CCc1n[nH]c(=S)n1/N=C/c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide?
The InChIKey is JCPCWIWLFIQCNI-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-3-12-16-17-13(20)18(12)14-8-10-4-6-11(7-5-10)15-9(2)19/h4-8H,3H2,1-2H3,(H,15,19)(H,17,20)/b14-8+.
What are the key properties of N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide?
N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide has a molecular weight of 289.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl]acetamide is sourced from PubChem (CID 6905027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).