N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C21H18ClFN4O3S — CID 25325926

IUPACN-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=C(Cl)CSc1nnc(CCNC(=O)c2ccc3c(c2)OCO3)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN4O3S/c1-13(22)11-31-21-26-25-19(27(21)16-5-3-15(23)4-6-16)8-9-24-20(28)14-2-7-17-18(10-14)30-12-29-17/h2-7,10H,1,8-9,11-12H2,(H,24,28)
InChIKeyXEICOICQJSIEQE-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.95
Rot. Bonds8

About N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25325926) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID25325926
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC NameN-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC=C(Cl)CSc1nnc(CCNC(=O)c2ccc3c(c2)OCO3)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18ClFN4O3S/c1-13(22)11-31-21-26-25-19(27(21)16-5-3-15(23)4-6-16)8-9-24-20(28)14-2-7-17-18(10-14)30-12-29-17/h2-7,10H,1,8-9,11-12H2,(H,24,28)
InChIKeyXEICOICQJSIEQE-UHFFFAOYSA-N
XLogP3.95
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 25325926) is N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide is C=C(Cl)CSc1nnc(CCNC(=O)c2ccc3c(c2)OCO3)n1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XEICOICQJSIEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c1-13(22)11-31-21-26-25-19(27(21)16-5-3-15(23)4-6-16)8-9-24-20(28)14-2-7-17-18(10-14)30-12-29-17/h2-7,10H,1,8-9,11-12H2,(H,24,28).
What are the key properties of N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 460.92 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2-chloroprop-2-enylsulfanyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25325926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).