N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H26N6O2S — CID 16534061

IUPACN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1
InChIInChI=1S/C27H26N6O2S/c1-3-35-23-13-11-22(12-14-23)32(17-7-15-28)25(34)19-36-27-31-30-26(21-9-6-16-29-18-21)33(27)24-10-5-4-8-20(24)2/h4-6,8-14,16,18H,3,7,17,19H2,1-2H3
InChIKeyURYDAHKZZRIVBQ-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.08
Rot. Bonds10

About N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16534061) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16534061
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC NameN-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1
InChIInChI=1S/C27H26N6O2S/c1-3-35-23-13-11-22(12-14-23)32(17-7-15-28)25(34)19-36-27-31-30-26(21-9-6-16-29-18-21)33(27)24-10-5-4-8-20(24)2/h4-6,8-14,16,18H,3,7,17,19H2,1-2H3
InChIKeyURYDAHKZZRIVBQ-UHFFFAOYSA-N
XLogP5.08
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(cyanomethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 31096963
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2080329
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55319517
N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2604312
N-benzyl-N-ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35592421
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23971426
3-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516534
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16534061) is N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is URYDAHKZZRIVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-3-35-23-13-11-22(12-14-23)32(17-7-15-28)25(34)19-36-27-31-30-26(21-9-6-16-29-18-21)33(27)24-10-5-4-8-20(24)2/h4-6,8-14,16,18H,3,7,17,19H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16534061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).