6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine

C67H70F2N28O5 — CID 157457038

About 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine

6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 157457038) has the molecular formula C67H70F2N28O5 and a molecular weight of 1385.48 g/mol. Its IUPAC name is 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 157457038
• Molecular Formula: C67H70F2N28O5
• Molecular Weight: 1385.48 g/mol
• Exact Mass: 1384.61
• IUPAC Name: 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OC(F)F.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCC(N(C)C)C3)ncn2)n1.N#Cc1ccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)nc1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1ccccn1
• InChI: InChI=1S/C19H25N9O.C17H18F2N6O2.C16H16N6.C15H11N7O2/c1-26(2)13-8-9-27(11-13)16-10-17(22-12-21-16)28-18(20)24-19(25-28)23-14-6-4-5-7-15(14)29-3;1-10(2)26-13-9-11(6-7-12(13)27-15(18)19)22-17-23-16(20)25(24-17)14-5-3-4-8-21-14;17-15-20-16(21-22(15)14-9-1-2-10-18-14)19-13-8-4-6-11-5-3-7-12(11)13;16-6-9-1-4-13(18-7-9)22-14(17)20-15(21-22)19-10-2-3-11-12(5-10)24-8-23-11/h4-7,10,12-13H,8-9,11H2,1-3H3,(H3,20,23,24,25);3-10,15H,1-2H3,(H3,20,22,23,24);1-2,4,6,8-10H,3,5,7H2,(H3,17,19,20,21);1-5,7H,8H2,(H3,17,19,20,21)
• InChIKey: BTMFWELMHXPAKM-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 415.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1385.48
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 157457038) is 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine is CC(C)Oc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OC(F)F.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCC(N(C)C)C3)ncn2)n1.N#Cc1ccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)nc1.Nc1nc(Nc2cccc3c2CCC3)nn1-c1ccccn1.

What is the InChIKey of 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is BTMFWELMHXPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9O.C17H18F2N6O2.C16H16N6.C15H11N7O2/c1-26(2)13-8-9-27(11-13)16-10-17(22-12-21-16)28-18(20)24-19(25-28)23-14-6-4-5-7-15(14)29-3;1-10(2)26-13-9-11(6-7-12(13)27-15(18)19)22-17-23-16(20)25(24-17)14-5-3-4-8-21-14;17-15-20-16(21-22(15)14-9-1-2-10-18-14)19-13-8-4-6-11-5-3-7-12(11)13;16-6-9-1-4-13(18-7-9)22-14(17)20-15(21-22)19-10-2-3-11-12(5-10)24-8-23-11/h4-7,10,12-13H,8-9,11H2,1-3H3,(H3,20,23,24,25);3-10,15H,1-2H3,(H3,20,22,23,24);1-2,4,6,8-10H,3,5,7H2,(H3,17,19,20,21);1-5,7H,8H2,(H3,17,19,20,21).

What are the key properties of 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine?

6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1385.48 g/mol, XLogP of 8.97, 19 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-3-(1,3-benzodioxol-5-ylamino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dihydro-1H-inden-4-yl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[6-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157457038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).