2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine

C85H101N28O+ — CID 157140577

About 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine

2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine (PubChem CID 157140577) has the molecular formula C85H101N28O+ and a molecular weight of 1530.94 g/mol. Its IUPAC name is 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine
• PubChem CID: 157140577
• Molecular Formula: C85H101N28O+
• Molecular Weight: 1530.94 g/mol
• Exact Mass: 1529.87
• IUPAC Name: 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine
• SMILES: C.CCC(C)C(Nc1cc(-n2cnc(Nc3ccccc3)n2)ccn1)C(N)=O.C[N+](C)(C)CCNc1cc(-n2cnc(Nc3ccccc3)n2)ccn1.N#CC1(c2ccccc2)CCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.c1ccc(Nc2ncn(-c3ccnc(N4CCC[C@H]4CN4CCCC4)c3)n2)cc1
• InChI: InChI=1S/C25H23N7.C22H27N7.C19H23N7O.C18H24N7.CH4/c26-18-25(20-7-3-1-4-8-20)12-15-31(16-13-25)23-17-22(11-14-27-23)32-19-28-24(30-32)29-21-9-5-2-6-10-21;1-2-7-18(8-3-1)25-22-24-17-29(26-22)19-10-11-23-21(15-19)28-14-6-9-20(28)16-27-12-4-5-13-27;1-3-13(2)17(18(20)27)24-16-11-15(9-10-21-16)26-12-22-19(25-26)23-14-7-5-4-6-8-14;1-25(2,3)12-11-20-17-13-16(9-10-19-17)24-14-21-18(23-24)22-15-7-5-4-6-8-15;/h1-11,14,17,19H,12-13,15-16H2,(H,29,30);1-3,7-8,10-11,15,17,20H,4-6,9,12-14,16H2,(H,25,26);4-13,17H,3H2,1-2H3,(H2,20,27)(H,21,24)(H,23,25);4-10,13-14H,11-12H2,1-3H3,(H,19,20)(H,22,23);1H4/q;;;+1;/t;20-;;;/m.0.../s1
• InChIKey: AKDHOGPMVDUQTP-OWDKOVCCSA-N
• XLogP: 13.82
• TPSA: 323.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1530.94
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine?

The IUPAC name of 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine (CID 157140577) is 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine.

What is the SMILES notation for 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine?

The canonical SMILES for 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine is C.CCC(C)C(Nc1cc(-n2cnc(Nc3ccccc3)n2)ccn1)C(N)=O.C[N+](C)(C)CCNc1cc(-n2cnc(Nc3ccccc3)n2)ccn1.N#CC1(c2ccccc2)CCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.c1ccc(Nc2ncn(-c3ccnc(N4CCC[C@H]4CN4CCCC4)c3)n2)cc1.

What is the InChIKey of 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine?

The InChIKey is AKDHOGPMVDUQTP-OWDKOVCCSA-N. The full InChI is InChI=1S/C25H23N7.C22H27N7.C19H23N7O.C18H24N7.CH4/c26-18-25(20-7-3-1-4-8-20)12-15-31(16-13-25)23-17-22(11-14-27-23)32-19-28-24(30-32)29-21-9-5-2-6-10-21;1-2-7-18(8-3-1)25-22-24-17-29(26-22)19-10-11-23-21(15-19)28-14-6-9-20(28)16-27-12-4-5-13-27;1-3-13(2)17(18(20)27)24-16-11-15(9-10-21-16)26-12-22-19(25-26)23-14-7-5-4-6-8-14;1-25(2,3)12-11-20-17-13-16(9-10-19-17)24-14-21-18(23-24)22-15-7-5-4-6-8-15;/h1-11,14,17,19H,12-13,15-16H2,(H,29,30);1-3,7-8,10-11,15,17,20H,4-6,9,12-14,16H2,(H,25,26);4-13,17H,3H2,1-2H3,(H2,20,27)(H,21,24)(H,23,25);4-10,13-14H,11-12H2,1-3H3,(H,19,20)(H,22,23);1H4/q;;;+1;/t;20-;;;/m.0.../s1.

What are the key properties of 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine?

2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine has a molecular weight of 1530.94 g/mol, XLogP of 13.82, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]ethyl-trimethylazanium;2-[[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]amino]-3-methylpentanamide;1-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-4-phenylpiperidine-4-carbonitrile;methane;N-phenyl-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 157140577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).