N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H11ClN4O2S — CID 2343414

IUPACN-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H11ClN4O2S/c1-18-9-3-2-7(12)4-8(9)15-10(17)5-19-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyVMCACIBXHWDVLU-UHFFFAOYSA-N
MW298.76 g/mol
LogP2.20
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2343414) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2343414
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H11ClN4O2S/c1-18-9-3-2-7(12)4-8(9)15-10(17)5-19-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyVMCACIBXHWDVLU-UHFFFAOYSA-N
XLogP2.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2343414) is N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is VMCACIBXHWDVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-18-9-3-2-7(12)4-8(9)15-10(17)5-19-11-13-6-14-16-11/h2-4,6H,5H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 298.76 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2343414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).