(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide

C23H25N5OS — CID 7814206

IUPAC(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N5OS/c1-15(21(29)25-19-8-6-7-16(13-19)14-24)30-22-27-26-20(28(22)5)17-9-11-18(12-10-17)23(2,3)4/h6-13,15H,1-5H3,(H,25,29)/t15-/m1/s1
InChIKeyJJWQSQKYJIHLBU-OAHLLOKOSA-N
MW419.55 g/mol
LogP4.77
Rot. Bonds5

About (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide

(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (PubChem CID 7814206) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
PubChem CID7814206
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N5OS/c1-15(21(29)25-19-8-6-7-16(13-19)14-24)30-22-27-26-20(28(22)5)17-9-11-18(12-10-17)23(2,3)4/h6-13,15H,1-5H3,(H,25,29)/t15-/m1/s1
InChIKeyJJWQSQKYJIHLBU-OAHLLOKOSA-N
XLogP4.77
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8935025
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 16541192
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7562766
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16518801
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 78456043
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8935017
(2R)-N-(4-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895184
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
(2S)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8935027
(2R)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7895309
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46619376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide (CID 7814206) is (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide is C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
The InChIKey is JJWQSQKYJIHLBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-15(21(29)25-19-8-6-7-16(13-19)14-24)30-22-27-26-20(28(22)5)17-9-11-18(12-10-17)23(2,3)4/h6-13,15H,1-5H3,(H,25,29)/t15-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide?
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide has a molecular weight of 419.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 7814206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).