2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C26H26ClN5OS — CID 112780171

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5OS/c1-16(2)22-7-5-6-17(3)23(22)29-25(33)18(4)34-26-31-30-24(19-12-14-28-15-13-19)32(26)21-10-8-20(27)9-11-21/h5-16,18H,1-4H3,(H,29,33)
InChIKeyBMBQRVRBXJQYHU-UHFFFAOYSA-N
MW492.05 g/mol
LogP6.53
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 112780171) has the molecular formula C26H26ClN5OS and a molecular weight of 492.05 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID112780171
Molecular FormulaC26H26ClN5OS
Molecular Weight492.05 g/mol
Exact Mass491.15
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClN5OS/c1-16(2)22-7-5-6-17(3)23(22)29-25(33)18(4)34-26-31-30-24(19-12-14-28-15-13-19)32(26)21-10-8-20(27)9-11-21/h5-16,18H,1-4H3,(H,29,33)
InChIKeyBMBQRVRBXJQYHU-UHFFFAOYSA-N
XLogP6.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.05
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112780189
(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 98409651
N-(4-acetylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112780097
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821961
(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40795849
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 78562609
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7895537
(2S)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41298487
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 167839430
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 112780171) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)C(C)Sc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is BMBQRVRBXJQYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5OS/c1-16(2)22-7-5-6-17(3)23(22)29-25(33)18(4)34-26-31-30-24(19-12-14-28-15-13-19)32(26)21-10-8-20(27)9-11-21/h5-16,18H,1-4H3,(H,29,33).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 492.05 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 112780171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).