N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

C18H15ClN4O3S — CID 9453645

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H15ClN4O3S/c19-12-1-3-15(23-11-20-10-21-23)14(7-12)22-18(24)9-27-13-2-4-16-17(8-13)26-6-5-25-16/h1-4,7-8,10-11H,5-6,9H2,(H,22,24)
InChIKeyJJBZKWVMYMXNDW-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.42
Rot. Bonds5

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (PubChem CID 9453645) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
PubChem CID9453645
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H15ClN4O3S/c19-12-1-3-15(23-11-20-10-21-23)14(7-12)22-18(24)9-27-13-2-4-16-17(8-13)26-6-5-25-16/h1-4,7-8,10-11H,5-6,9H2,(H,22,24)
InChIKeyJJBZKWVMYMXNDW-UHFFFAOYSA-N
XLogP3.42
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976562
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetamide
CID 17464469
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041428
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 8986507
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 25401910
N-(2,5-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7457680
N-(5-chloro-2-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 8004235
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41422163
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (CID 9453645) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
The InChIKey is JJBZKWVMYMXNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c19-12-1-3-15(23-11-20-10-21-23)14(7-12)22-18(24)9-27-13-2-4-16-17(8-13)26-6-5-25-16/h1-4,7-8,10-11H,5-6,9H2,(H,22,24).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide has a molecular weight of 402.86 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 9453645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).