N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

C28H21ClN4O4S — CID 91634218

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1CSc1nnc(-c2ccco2)n1-c1cccc(Cl)c1
InChIInChI=1S/C28H21ClN4O4S/c29-20-6-3-7-21(14-20)33-26(24-9-4-12-35-24)31-32-28(33)38-16-19-5-1-2-8-22(19)27(34)30-15-18-10-11-23-25(13-18)37-17-36-23/h1-14H,15-17H2,(H,30,34)
InChIKeyGTJQLTHATGFIPP-UHFFFAOYSA-N
MW545.02 g/mol
LogP6.13
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (PubChem CID 91634218) has the molecular formula C28H21ClN4O4S and a molecular weight of 545.02 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
PubChem CID91634218
Molecular FormulaC28H21ClN4O4S
Molecular Weight545.02 g/mol
Exact Mass544.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1CSc1nnc(-c2ccco2)n1-c1cccc(Cl)c1
InChIInChI=1S/C28H21ClN4O4S/c29-20-6-3-7-21(14-20)33-26(24-9-4-12-35-24)31-32-28(33)38-16-19-5-1-2-8-22(19)27(34)30-15-18-10-11-23-25(13-18)37-17-36-23/h1-14H,15-17H2,(H,30,34)
InChIKeyGTJQLTHATGFIPP-UHFFFAOYSA-N
XLogP6.13
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83278473
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2703811
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275530
methyl 2-[[5-(furan-2-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 83274394
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23943336
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 83275085
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 42785674
N-[(4-fluorophenyl)methyl]-3-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83277165
N-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810985
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(3,4-dichlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3649067
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17047198
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 83273797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide (CID 91634218) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccccc1CSc1nnc(-c2ccco2)n1-c1cccc(Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
The InChIKey is GTJQLTHATGFIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O4S/c29-20-6-3-7-21(14-20)33-26(24-9-4-12-35-24)31-32-28(33)38-16-19-5-1-2-8-22(19)27(34)30-15-18-10-11-23-25(13-18)37-17-36-23/h1-14H,15-17H2,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide has a molecular weight of 545.02 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 91634218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).