1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol

C82H95N27O5 — CID 157176568

About 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol

1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol (PubChem CID 157176568) has the molecular formula C82H95N27O5 and a molecular weight of 1538.85 g/mol. Its IUPAC name is 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol
• PubChem CID: 157176568
• Molecular Formula: C82H95N27O5
• Molecular Weight: 1538.85 g/mol
• Exact Mass: 1537.80
• IUPAC Name: 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol
• SMILES: CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.O=C(C1CCCO1)N1CCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.OC[C@H]1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)C1
• InChI: InChI=1S/C22H25N7O2.C21H25N7O.C20H23N7O.C19H22N6O/c30-21(19-7-4-14-31-19)28-12-10-27(11-13-28)20-15-18(8-9-23-20)29-16-24-22(26-29)25-17-5-2-1-3-6-17;1-2-20(29)27-12-6-11-26(13-14-27)19-15-18(9-10-22-19)28-16-23-21(25-28)24-17-7-4-3-5-8-17;1-16(28)25-10-5-11-26(13-12-25)19-14-18(8-9-21-19)27-15-22-20(24-27)23-17-6-3-2-4-7-17;26-13-15-5-4-10-24(12-15)18-11-17(8-9-20-18)25-14-21-19(23-25)22-16-6-2-1-3-7-16/h1-3,5-6,8-9,15-16,19H,4,7,10-14H2,(H,25,26);3-5,7-10,15-16H,2,6,11-14H2,1H3,(H,24,25);2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24);1-3,6-9,11,14-15,26H,4-5,10,12-13H2,(H,22,23)/t;;;15-/m...0/s1
• InChIKey: AOBQDBHXZXZDDO-UTLRRHKCSA-N
• XLogP: 10.17
• TPSA: 325.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.85
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?

The IUPAC name of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol (CID 157176568) is 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol.

What is the SMILES notation for 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?

The canonical SMILES for 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol is CC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.O=C(C1CCCO1)N1CCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.OC[C@H]1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)C1.

What is the InChIKey of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?

The InChIKey is AOBQDBHXZXZDDO-UTLRRHKCSA-N. The full InChI is InChI=1S/C22H25N7O2.C21H25N7O.C20H23N7O.C19H22N6O/c30-21(19-7-4-14-31-19)28-12-10-27(11-13-28)20-15-18(8-9-23-20)29-16-24-22(26-29)25-17-5-2-1-3-6-17;1-2-20(29)27-12-6-11-26(13-14-27)19-15-18(9-10-22-19)28-16-23-21(25-28)24-17-7-4-3-5-8-17;1-16(28)25-10-5-11-26(13-12-25)19-14-18(8-9-21-19)27-15-22-20(24-27)23-17-6-3-2-4-7-17;26-13-15-5-4-10-24(12-15)18-11-17(8-9-20-18)25-14-21-19(23-25)22-16-6-2-1-3-7-16/h1-3,5-6,8-9,15-16,19H,4,7,10-14H2,(H,25,26);3-5,7-10,15-16H,2,6,11-14H2,1H3,(H,24,25);2-4,6-9,14-15H,5,10-13H2,1H3,(H,23,24);1-3,6-9,11,14-15,26H,4-5,10,12-13H2,(H,22,23)/t;;;15-/m...0/s1.

What are the key properties of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol?

1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol has a molecular weight of 1538.85 g/mol, XLogP of 10.17, 19 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one;[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperazin-1-yl]-(oxolan-2-yl)methanone;[(3S)-1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]piperidin-3-yl]methanol is sourced from PubChem (CID 157176568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).