N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H18N6O2S — CID 40568091

IUPACN,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C20H18N6O2S/c21-10-5-12-25(13-6-11-22)18(27)15-29-20-24-23-19(17-9-4-14-28-17)26(20)16-7-2-1-3-8-16/h1-4,7-9,14H,5-6,12-13,15H2
InChIKeyJPRCLORTTPQSSC-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.28
Rot. Bonds9

About N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 40568091) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID40568091
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC NameN,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C20H18N6O2S/c21-10-5-12-25(13-6-11-22)18(27)15-29-20-24-23-19(17-9-4-14-28-17)26(20)16-7-2-1-3-8-16/h1-4,7-9,14H,5-6,12-13,15H2
InChIKeyJPRCLORTTPQSSC-UHFFFAOYSA-N
XLogP3.28
TPSA111.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4856364
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 41459098
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39600510
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3620346
2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23887366
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate;piperidin-1-ium
CID 159677899
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7240607
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669556

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 40568091) is N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#CCCN(CCC#N)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JPRCLORTTPQSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c21-10-5-12-25(13-6-11-22)18(27)15-29-20-24-23-19(17-9-4-14-28-17)26(20)16-7-2-1-3-8-16/h1-4,7-9,14H,5-6,12-13,15H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40568091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).