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

C12H13ClN4OS — CID 852657

IUPAC2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C12H13ClN4OS/c1-17-10(15-16-12(17)19)6-7-14-11(18)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,14,18)(H,16,19)
InChIKeyNOGQUKPWSULTNC-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.10
Rot. Bonds4

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

2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 852657) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID852657
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C12H13ClN4OS/c1-17-10(15-16-12(17)19)6-7-14-11(18)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,14,18)(H,16,19)
InChIKeyNOGQUKPWSULTNC-UHFFFAOYSA-N
XLogP2.10
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.10
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 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 852657) is 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cn1c(CCNC(=O)c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is NOGQUKPWSULTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17-10(15-16-12(17)19)6-7-14-11(18)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,14,18)(H,16,19).
What are the key properties of 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 296.78 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 852657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).