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

C11H11ClN4OS — CID 838612

IUPAC2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11ClN4OS/c1-16-9(14-15-11(16)18)6-13-10(17)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,13,17)(H,15,18)
InChIKeyOIPHEGWRJQNSGB-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.06
Rot. Bonds3

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

2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 838612) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID838612
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1c(CNC(=O)c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H11ClN4OS/c1-16-9(14-15-11(16)18)6-13-10(17)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,13,17)(H,15,18)
InChIKeyOIPHEGWRJQNSGB-UHFFFAOYSA-N
XLogP2.06
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide
CID 56535128
3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 894102
4-[(2-chlorophenyl)methylamino]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56577359
1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 56544146
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407
3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 56577172
2-chloro-N-[(1-methyltetrazol-5-yl)methyl]benzamide
CID 110870969
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 132970136
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56801601
2-ethyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1-benzofuran-3-carboxamide
CID 99628954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 838612) is 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cn1c(CNC(=O)c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is OIPHEGWRJQNSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-16-9(14-15-11(16)18)6-13-10(17)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,13,17)(H,15,18).
What are the key properties of 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 282.76 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 838612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).