[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C25H24FN5O3S — CID 42976175

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESN#CC1(NC(=O)COC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CCCCC1
InChIInChI=1S/C25H24FN5O3S/c26-19-11-9-18(10-12-19)23-29-30-24(31(23)20-7-3-1-4-8-20)35-16-22(33)34-15-21(32)28-25(17-27)13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-16H2,(H,28,32)
InChIKeyGZUAXCGRFLAQSY-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.05
Rot. Bonds8

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 42976175) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID42976175
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESN#CC1(NC(=O)COC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CCCCC1
InChIInChI=1S/C25H24FN5O3S/c26-19-11-9-18(10-12-19)23-29-30-24(31(23)20-7-3-1-4-8-20)35-16-22(33)34-15-21(32)28-25(17-27)13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-16H2,(H,28,32)
InChIKeyGZUAXCGRFLAQSY-UHFFFAOYSA-N
XLogP4.05
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-cyanocyclopentyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980248
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520397
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175271
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
(2-amino-2-oxo-1-phenylethyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16592854
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
N-(1-cyanocycloheptyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 55539110
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 2489426
N-(1-cyanocycloheptyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30669235
ethyl 1-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclohexane-1-carboxylate
CID 55767996

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 42976175) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is N#CC1(NC(=O)COC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GZUAXCGRFLAQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c26-19-11-9-18(10-12-19)23-29-30-24(31(23)20-7-3-1-4-8-20)35-16-22(33)34-15-21(32)28-25(17-27)13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-16H2,(H,28,32).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 493.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 42976175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).