N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

C19H17ClN4O3S — CID 7976562

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H17ClN4O3S/c20-13-2-4-16(24-12-21-11-22-24)15(8-13)23-19(25)10-28-14-3-5-17-18(9-14)27-7-1-6-26-17/h2-5,8-9,11-12H,1,6-7,10H2,(H,23,25)
InChIKeySVALVCFYDWQJQF-UHFFFAOYSA-N
MW416.89 g/mol
LogP3.81
Rot. Bonds5

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (PubChem CID 7976562) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
PubChem CID7976562
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
SMILESO=C(CSc1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H17ClN4O3S/c20-13-2-4-16(24-12-21-11-22-24)15(8-13)23-19(25)10-28-14-3-5-17-18(9-14)27-7-1-6-26-17/h2-5,8-9,11-12H,1,6-7,10H2,(H,23,25)
InChIKeySVALVCFYDWQJQF-UHFFFAOYSA-N
XLogP3.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 9453645
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-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 8004235
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
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7652758
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-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41089533
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-difluoroanilino)acetamide
CID 42069734
N-(2,6-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976693

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide (CID 7976562) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is O=C(CSc1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
The InChIKey is SVALVCFYDWQJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-13-2-4-16(24-12-21-11-22-24)15(8-13)23-19(25)10-28-14-3-5-17-18(9-14)27-7-1-6-26-17/h2-5,8-9,11-12H,1,6-7,10H2,(H,23,25).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide has a molecular weight of 416.89 g/mol, XLogP of 3.81, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide is sourced from PubChem (CID 7976562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).