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

C20H20N6O2S — CID 7895043

IUPACN-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C20H20N6O2S/c1-25-19(15-8-11-22-12-9-15)23-24-20(25)29-14-18(27)26(13-5-10-21)16-6-3-4-7-17(16)28-2/h3-4,6-9,11-12H,5,13-14H2,1-2H3
InChIKeyPENHDABWMSMDST-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.92
Rot. Bonds8

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

N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7895043) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7895043
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC NameN-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccncc2)n1C
InChIInChI=1S/C20H20N6O2S/c1-25-19(15-8-11-22-12-9-15)23-24-20(25)29-14-18(27)26(13-5-10-21)16-6-3-4-7-17(16)28-2/h3-4,6-9,11-12H,5,13-14H2,1-2H3
InChIKeyPENHDABWMSMDST-UHFFFAOYSA-N
XLogP2.92
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)acetamide
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2-methoxy-N-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 2633352
N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2694799
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CID 16536799
2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
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N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
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N-(2-cyanoethyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4799464
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
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N-(2-cyanoethyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7895043) is N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccncc2)n1C.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PENHDABWMSMDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-25-19(15-8-11-22-12-9-15)23-24-20(25)29-14-18(27)26(13-5-10-21)16-6-3-4-7-17(16)28-2/h3-4,6-9,11-12H,5,13-14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 408.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7895043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).