N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H15N5O2S — CID 7557065

IUPACN-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)NC(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H15N5O2S/c1-8-3-5-9(6-4-8)11-16-13(18-17-11)21-7-10(19)15-12(20)14-2/h3-6H,7H2,1-2H3,(H,16,17,18)(H2,14,15,19,20)
InChIKeyFKMITNOSHZJIEU-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.33
Rot. Bonds4

About N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7557065) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7557065
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC NameN-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCNC(=O)NC(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C13H15N5O2S/c1-8-3-5-9(6-4-8)11-16-13(18-17-11)21-7-10(19)15-12(20)14-2/h3-6H,7H2,1-2H3,(H,16,17,18)(H2,14,15,19,20)
InChIKeyFKMITNOSHZJIEU-UHFFFAOYSA-N
XLogP1.33
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7557040
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
N-[(2R)-6-methylheptan-2-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8582159
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4025081
N-(2-methylpropylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4045344
N-[2-(4-methoxyphenyl)ethyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818640
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 7818883
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3268735
N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619

Frequently Asked Questions

What is the IUPAC name of N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7557065) is N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CNC(=O)NC(=O)CSc1n[nH]c(-c2ccc(C)cc2)n1.
What is the InChIKey of N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FKMITNOSHZJIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-8-3-5-9(6-4-8)11-16-13(18-17-11)21-7-10(19)15-12(20)14-2/h3-6H,7H2,1-2H3,(H,16,17,18)(H2,14,15,19,20).
What are the key properties of N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 305.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylcarbamoyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7557065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).