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

C20H17ClN4O2S2 — CID 667355

IUPACN-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H17ClN4O2S2/c21-14-4-1-5-15(10-14)22-19(26)13-29-20-24-23-18(11-17-7-3-9-28-17)25(20)12-16-6-2-8-27-16/h1-10H,11-13H2,(H,22,26)
InChIKeyBRBKQJZZLVNXPP-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.96
Rot. Bonds8

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

N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 667355) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID667355
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC NameN-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H17ClN4O2S2/c21-14-4-1-5-15(10-14)22-19(26)13-29-20-24-23-18(11-17-7-3-9-28-17)25(20)12-16-6-2-8-27-16/h1-10H,11-13H2,(H,22,26)
InChIKeyBRBKQJZZLVNXPP-UHFFFAOYSA-N
XLogP4.96
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 667355) is N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BRBKQJZZLVNXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c21-14-4-1-5-15(10-14)22-19(26)13-29-20-24-23-18(11-17-7-3-9-28-17)25(20)12-16-6-2-8-27-16/h1-10H,11-13H2,(H,22,26).
What are the key properties of N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.97 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 667355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).