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

C10H9ClN4OS — CID 165343781

IUPAC4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide
SMILESCn1c(NC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C10H9ClN4OS/c1-15-9(13-14-10(15)17)12-8(16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,14,17)(H,12,13,16)
InChIKeyFICWCOSKLLFNBR-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.38
Rot. Bonds2

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

4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 165343781) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID165343781
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide
SMILESCn1c(NC(=O)c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C10H9ClN4OS/c1-15-9(13-14-10(15)17)12-8(16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,14,17)(H,12,13,16)
InChIKeyFICWCOSKLLFNBR-UHFFFAOYSA-N
XLogP2.38
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.38
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-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide (CID 165343781) is 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide is Cn1c(NC(=O)c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is FICWCOSKLLFNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c1-15-9(13-14-10(15)17)12-8(16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,14,17)(H,12,13,16).
What are the key properties of 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 268.73 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 165343781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).