2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen

C65H73F2N15O5S3 — CID 144500035

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen (PubChem CID 144500035) has the molecular formula C65H73F2N15O5S3 and a molecular weight of 1278.60 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen
• PubChem CID: 144500035
• Molecular Formula: C65H73F2N15O5S3
• Molecular Weight: 1278.60 g/mol
• Exact Mass: 1277.50
• IUPAC Name: 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen
• SMILES: CC.CC.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccncc1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccncc2)n1C)c1ccccc1.O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccccc1.[H][H].[H][H]
• InChI: InChI=1S/C22H23N5O3S.C22H19N5OS.C17H15F2N5OS.2C2H6.2H2/c1-21(2,3)30-20(29)27-17(15-9-13-23-14-10-15)25-26-19(27)31-22(11-12-22)18(28)24-16-7-5-4-6-8-16;28-20(24-19-9-5-2-6-10-19)16-29-22-26-25-21(18-11-13-23-14-12-18)27(22)15-17-7-3-1-4-8-17;1-23(13-6-4-3-5-7-13)15(25)17(18,19)26-16-22-21-14(24(16)2)12-8-10-20-11-9-12;2*1-2;;/h4-10,13-14H,11-12H2,1-3H3,(H,24,28);1-14H,15-16H2,(H,24,28);3-11H,1-2H3;2*1-2H3;2*1H
• InChIKey: SMNWEUKHGONKCJ-UHFFFAOYSA-N
• XLogP: 14.28
• TPSA: 235.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.60
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen?

The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen (CID 144500035) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen.

What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen?

The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen is CC.CC.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccncc1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccncc2)n1C)c1ccccc1.O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccccc1.[H][H].[H][H].

What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen?

The InChIKey is SMNWEUKHGONKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S.C22H19N5OS.C17H15F2N5OS.2C2H6.2H2/c1-21(2,3)30-20(29)27-17(15-9-13-23-14-10-15)25-26-19(27)31-22(11-12-22)18(28)24-16-7-5-4-6-8-16;28-20(24-19-9-5-2-6-10-19)16-29-22-26-25-21(18-11-13-23-14-12-18)27(22)15-17-7-3-1-4-8-17;1-23(13-6-4-3-5-7-13)15(25)17(18,19)26-16-22-21-14(24(16)2)12-8-10-20-11-9-12;2*1-2;;/h4-10,13-14H,11-12H2,1-3H3,(H,24,28);1-14H,15-16H2,(H,24,28);3-11H,1-2H3;2*1-2H3;2*1H.

What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen?

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen has a molecular weight of 1278.60 g/mol, XLogP of 14.28, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;ethane;molecular hydrogen is sourced from PubChem (CID 144500035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).