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

C19H24N6O2S — CID 7879593

IUPAC(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n2N)cc1
InChIInChI=1S/C19H24N6O2S/c1-13(17(26)22-19(12-20)10-4-3-5-11-19)28-18-24-23-16(25(18)21)14-6-8-15(27-2)9-7-14/h6-9,13H,3-5,10-11,21H2,1-2H3,(H,22,26)/t13-/m1/s1
InChIKeyZUSCQJSTVCSIKQ-CYBMUJFWSA-N
MW400.51 g/mol
LogP2.49
Rot. Bonds6

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

(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (PubChem CID 7879593) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
PubChem CID7879593
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESCOc1ccc(-c2nnc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n2N)cc1
InChIInChI=1S/C19H24N6O2S/c1-13(17(26)22-19(12-20)10-4-3-5-11-19)28-18-24-23-16(25(18)21)14-6-8-15(27-2)9-7-14/h6-9,13H,3-5,10-11,21H2,1-2H3,(H,22,26)/t13-/m1/s1
InChIKeyZUSCQJSTVCSIKQ-CYBMUJFWSA-N
XLogP2.49
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18292665
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
N-(1-cyanocyclopentyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 87017619
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7879532
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78764937
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7879548
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (CID 7879593) is (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is COc1ccc(-c2nnc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n2N)cc1.
What is the InChIKey of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is ZUSCQJSTVCSIKQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13(17(26)22-19(12-20)10-4-3-5-11-19)28-18-24-23-16(25(18)21)14-6-8-15(27-2)9-7-14/h6-9,13H,3-5,10-11,21H2,1-2H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 400.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 7879593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).