N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H15N5O2S — CID 3900789

IUPACN-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C13H15N5O2S/c1-18-9-15-17-13(18)21-8-11(19)16-12(20)14-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,16,19,20)
InChIKeyHHXULSHRFCIVCH-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.93
Rot. Bonds5

About N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3900789) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3900789
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC NameN-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C13H15N5O2S/c1-18-9-15-17-13(18)21-8-11(19)16-12(20)14-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,16,19,20)
InChIKeyHHXULSHRFCIVCH-UHFFFAOYSA-N
XLogP0.93
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3900789) is N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HHXULSHRFCIVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-18-9-15-17-13(18)21-8-11(19)16-12(20)14-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,16,19,20).
What are the key properties of N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 305.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3900789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).