N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H17BrN4O2S2 — CID 1248897

IUPACN-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4O2S2/c21-14-5-7-15(8-6-14)22-19(26)13-29-20-24-23-18(11-17-4-2-10-28-17)25(20)12-16-3-1-9-27-16/h1-10H,11-13H2,(H,22,26)
InChIKeyQCLNVHACYZAFMU-UHFFFAOYSA-N
MW489.42 g/mol
LogP5.07
Rot. Bonds8

About N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1248897) has the molecular formula C20H17BrN4O2S2 and a molecular weight of 489.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1248897
Molecular FormulaC20H17BrN4O2S2
Molecular Weight489.42 g/mol
Exact Mass488.00
IUPAC NameN-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H17BrN4O2S2/c21-14-5-7-15(8-6-14)22-19(26)13-29-20-24-23-18(11-17-4-2-10-28-17)25(20)12-16-3-1-9-27-16/h1-10H,11-13H2,(H,22,26)
InChIKeyQCLNVHACYZAFMU-UHFFFAOYSA-N
XLogP5.07
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1248897) is N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QCLNVHACYZAFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S2/c21-14-5-7-15(8-6-14)22-19(26)13-29-20-24-23-18(11-17-4-2-10-28-17)25(20)12-16-3-1-9-27-16/h1-10H,11-13H2,(H,22,26).
What are the key properties of N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1248897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).