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

C24H26N6O2S — CID 4880365

IUPACN-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1
InChIInChI=1S/C24H26N6O2S/c1-2-32-20-11-5-4-10-19(20)30-22(18-9-8-14-26-15-18)28-29-23(30)33-16-21(31)27-24(17-25)12-6-3-7-13-24/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3,(H,27,31)
InChIKeyMWQWLFADBTYUAM-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.16
Rot. Bonds8

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

N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4880365) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4880365
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1
InChIInChI=1S/C24H26N6O2S/c1-2-32-20-11-5-4-10-19(20)30-22(18-9-8-14-26-15-18)28-29-23(30)33-16-21(31)27-24(17-25)12-6-3-7-13-24/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3,(H,27,31)
InChIKeyMWQWLFADBTYUAM-UHFFFAOYSA-N
XLogP4.16
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-cyanocyclopentyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46793352
N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980248
N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30669235
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534024
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2558586
N-(1-cyanocyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29349191
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
N-tert-butyl-2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214454
N-(1-cyanocyclopentyl)-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8002441
N-(1-adamantyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4876959
methyl 2-[[4-(2-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1431748
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4880365) is N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccccc1-n1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1cccnc1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MWQWLFADBTYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-2-32-20-11-5-4-10-19(20)30-22(18-9-8-14-26-15-18)28-29-23(30)33-16-21(31)27-24(17-25)12-6-3-7-13-24/h4-5,8-11,14-15H,2-3,6-7,12-13,16H2,1H3,(H,27,31).
What are the key properties of N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 462.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4880365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).