N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H14ClN5O4S — CID 18099854

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14ClN5O4S/c19-11-2-1-3-13(6-11)24-9-20-23-18(24)29-8-16(25)22-17(26)21-12-4-5-14-15(7-12)28-10-27-14/h1-7,9H,8,10H2,(H2,21,22,25,26)
InChIKeyILODADLAZRUNJS-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.09
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 18099854) has the molecular formula C18H14ClN5O4S and a molecular weight of 431.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID18099854
Molecular FormulaC18H14ClN5O4S
Molecular Weight431.86 g/mol
Exact Mass431.05
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14ClN5O4S/c19-11-2-1-3-13(6-11)24-9-20-23-18(24)29-8-16(25)22-17(26)21-12-4-5-14-15(7-12)28-10-27-14/h1-7,9H,8,10H2,(H2,21,22,25,26)
InChIKeyILODADLAZRUNJS-UHFFFAOYSA-N
XLogP3.09
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40568479
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 86923810
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 33077261
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 40568659
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31510893
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26374538
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35458029
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 18099854) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nncn1-c1cccc(Cl)c1)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ILODADLAZRUNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4S/c19-11-2-1-3-13(6-11)24-9-20-23-18(24)29-8-16(25)22-17(26)21-12-4-5-14-15(7-12)28-10-27-14/h1-7,9H,8,10H2,(H2,21,22,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.86 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18099854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).