(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H25N5OS — CID 7538312

IUPAC(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(-c2nc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H25N5OS/c1-3-15-7-9-16(10-8-15)17-22-19(25-24-17)27-14(2)18(26)23-20(13-21)11-5-4-6-12-20/h7-10,14H,3-6,11-12H2,1-2H3,(H,23,26)(H,22,24,25)/t14-/m1/s1
InChIKeyRACWAEFOHJYITJ-CQSZACIVSA-N
MW383.52 g/mol
LogP3.86
Rot. Bonds6

About (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7538312) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7538312
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1ccc(-c2nc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H25N5OS/c1-3-15-7-9-16(10-8-15)17-22-19(25-24-17)27-14(2)18(26)23-20(13-21)11-5-4-6-12-20/h7-10,14H,3-6,11-12H2,1-2H3,(H,23,26)(H,22,24,25)/t14-/m1/s1
InChIKeyRACWAEFOHJYITJ-CQSZACIVSA-N
XLogP3.86
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(1-cyanocycloheptyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55538676
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7538172
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
CID 47288069
(2R)-N-(2-cyanophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7538229
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8740255
N-(4-ethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4825202
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 7538237
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7538174
N-(4-ethoxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419685
N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7538553
(2S)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8740303

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7538312) is (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1ccc(-c2nc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n[nH]2)cc1.
What is the InChIKey of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RACWAEFOHJYITJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-3-15-7-9-16(10-8-15)17-22-19(25-24-17)27-14(2)18(26)23-20(13-21)11-5-4-6-12-20/h7-10,14H,3-6,11-12H2,1-2H3,(H,23,26)(H,22,24,25)/t14-/m1/s1.
What are the key properties of (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 383.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclohexyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7538312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).