N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C24H21N5O2S — CID 4856364

IUPACN-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H21N5O2S/c1-18-21(13-16-31-18)23-26-27-24(29(23)20-11-6-3-7-12-20)32-17-22(30)28(15-8-14-25)19-9-4-2-5-10-19/h2-7,9-13,16H,8,15,17H2,1H3
InChIKeyHSIAEAWSBIZTCS-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.87
Rot. Bonds8

About N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 4856364) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID4856364
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC NameN-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C24H21N5O2S/c1-18-21(13-16-31-18)23-26-27-24(29(23)20-11-6-3-7-12-20)32-17-22(30)28(15-8-14-25)19-9-4-2-5-10-19/h2-7,9-13,16H,8,15,17H2,1H3
InChIKeyHSIAEAWSBIZTCS-UHFFFAOYSA-N
XLogP4.87
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N,N-bis[(2R)-butan-2-yl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9069345
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31393743
N,N-bis(2-cyanoethyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568091
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24584647
N-(4-cyanophenyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40567822
N-methyl-N-(4-methylcyclohexyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40662943
N-ethyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137094405
N-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571398
N-(2-cyanoethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 42381688

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 4856364) is N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is HSIAEAWSBIZTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-18-21(13-16-31-18)23-26-27-24(29(23)20-11-6-3-7-12-20)32-17-22(30)28(15-8-14-25)19-9-4-2-5-10-19/h2-7,9-13,16H,8,15,17H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 443.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 4856364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).