N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

C21H18N4O4S — CID 46574438

IUPACN-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCOc1ccc2c(CSc3nncn3-c3cccc(NC(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C21H18N4O4S/c1-13(26)23-15-4-3-5-16(9-15)25-12-22-24-21(25)30-11-14-8-20(27)29-19-10-17(28-2)6-7-18(14)19/h3-10,12H,11H2,1-2H3,(H,23,26)
InChIKeyCVARRSWWYAGZRK-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.63
Rot. Bonds6

About N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide

N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (PubChem CID 46574438) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
PubChem CID46574438
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
SMILESCOc1ccc2c(CSc3nncn3-c3cccc(NC(C)=O)c3)cc(=O)oc2c1
InChIInChI=1S/C21H18N4O4S/c1-13(26)23-15-4-3-5-16(9-15)25-12-22-24-21(25)30-11-14-8-20(27)29-19-10-17(28-2)6-7-18(14)19/h3-10,12H,11H2,1-2H3,(H,23,26)
InChIKeyCVARRSWWYAGZRK-UHFFFAOYSA-N
XLogP3.63
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
N-[3-[3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003618
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025
N-[3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 99191690
N-[3-[3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55604520
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
N-[3-[3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 134003601
7-methoxy-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41256912
N-[3-[3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 137303656
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16534016

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide (CID 46574438) is N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is COc1ccc2c(CSc3nncn3-c3cccc(NC(C)=O)c3)cc(=O)oc2c1.
What is the InChIKey of N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
The InChIKey is CVARRSWWYAGZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13(26)23-15-4-3-5-16(9-15)25-12-22-24-21(25)30-11-14-8-20(27)29-19-10-17(28-2)6-7-18(14)19/h3-10,12H,11H2,1-2H3,(H,23,26).
What are the key properties of N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide?
N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide has a molecular weight of 422.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 46574438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).