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

C12H13N5O3S — CID 7896574

IUPACN-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NC(N)=O)n[nH]2)cc1
InChIInChI=1S/C12H13N5O3S/c1-20-8-4-2-7(3-5-8)10-15-12(17-16-10)21-6-9(18)14-11(13)19/h2-5H,6H2,1H3,(H,15,16,17)(H3,13,14,18,19)
InChIKeyBBQMLHAZOJDWAG-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.77
Rot. Bonds5

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

N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7896574) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7896574
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NC(N)=O)n[nH]2)cc1
InChIInChI=1S/C12H13N5O3S/c1-20-8-4-2-7(3-5-8)10-15-12(17-16-10)21-6-9(18)14-11(13)19/h2-5H,6H2,1H3,(H,15,16,17)(H3,13,14,18,19)
InChIKeyBBQMLHAZOJDWAG-UHFFFAOYSA-N
XLogP0.77
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
N-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 7896619
4-[[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 7901440
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
N-(benzylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7906357
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896589
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18079407
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7896574) is N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nc(SCC(=O)NC(N)=O)n[nH]2)cc1.
What is the InChIKey of N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BBQMLHAZOJDWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-20-8-4-2-7(3-5-8)10-15-12(17-16-10)21-6-9(18)14-11(13)19/h2-5H,6H2,1H3,(H,15,16,17)(H3,13,14,18,19).
What are the key properties of N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 307.34 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7896574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).