(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H23N5OS — CID 2565547

IUPAC(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C26H23N5OS/c1-17-13-14-22(15-18(17)2)31-24(20-9-5-4-6-10-20)29-30-26(31)33-19(3)25(32)28-23-12-8-7-11-21(23)16-27/h4-15,19H,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyOSJZXMOHNKYTFX-LJQANCHMSA-N
MW453.57 g/mol
LogP5.54
Rot. Bonds6

About (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2565547) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2565547
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C26H23N5OS/c1-17-13-14-22(15-18(17)2)31-24(20-9-5-4-6-10-20)29-30-26(31)33-19(3)25(32)28-23-12-8-7-11-21(23)16-27/h4-15,19H,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyOSJZXMOHNKYTFX-LJQANCHMSA-N
XLogP5.54
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 112781755
N-(2-cyanophenyl)-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112781824
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 55525464
N-(2,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46617658
N-(cyclopropylcarbamoyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46658577
(2S)-N-(2-cyanophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2649982
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2504503
N-(2-cyanophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881161
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811
N-(2,5-difluorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624535
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41153015
(2S)-N-(2-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528439

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2565547) is (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccccc3C#N)nnc2-c2ccccc2)cc1C.
What is the InChIKey of (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is OSJZXMOHNKYTFX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-17-13-14-22(15-18(17)2)31-24(20-9-5-4-6-10-20)29-30-26(31)33-19(3)25(32)28-23-12-8-7-11-21(23)16-27/h4-15,19H,1-3H3,(H,28,32)/t19-/m1/s1.
What are the key properties of (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 453.57 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-cyanophenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2565547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).