4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C13H15ClN4OS — CID 852653

IUPAC4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H15ClN4OS/c1-2-18-11(16-17-13(18)20)7-8-15-12(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,19)(H,17,20)
InChIKeyYYJVFAAAYCKJCI-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.59
Rot. Bonds5

About 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide

4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 852653) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID852653
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C13H15ClN4OS/c1-2-18-11(16-17-13(18)20)7-8-15-12(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,19)(H,17,20)
InChIKeyYYJVFAAAYCKJCI-UHFFFAOYSA-N
XLogP2.59
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 852653) is 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CCn1c(CCNC(=O)c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is YYJVFAAAYCKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-2-18-11(16-17-13(18)20)7-8-15-12(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,19)(H,17,20).
What are the key properties of 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 310.81 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 852653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).