bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane

C91H100F3N21O3 — CID 159032520

About bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane

bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane (PubChem CID 159032520) has the molecular formula C91H100F3N21O3 and a molecular weight of 1592.94 g/mol. Its IUPAC name is bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane.

Molecular Properties

• Compound Name: bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane
• PubChem CID: 159032520
• Molecular Formula: C91H100F3N21O3
• Molecular Weight: 1592.94 g/mol
• Exact Mass: 1591.83
• IUPAC Name: bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane
• SMILES: C.CC(C)CN(CC(C)C)c1ccc(-c2ccccc2C2=NN=NC2)cc1N.CC(C)CN(CC(C)C)c1ccc(-c2ccccc2C2=NN=NC2)cc1NC(=O)Nc1ccc(F)c(C#N)c1.CC(C)CN(CC(C)C)c1ccc(-c2ccccc2C2=NN=NC2)cc1NC(=O)Nc1ccc(F)c(C#N)c1.N#COc1ccc(F)c(C#N)c1
• InChI: InChI=1S/2C30H32FN7O.C22H29N5.C8H3FN2O.CH4/c2*1-19(2)17-38(18-20(3)4)29-12-9-21(24-7-5-6-8-25(24)28-16-33-37-36-28)14-27(29)35-30(39)34-23-10-11-26(31)22(13-23)15-32;1-15(2)13-27(14-16(3)4)22-10-9-17(11-20(22)23)18-7-5-6-8-19(18)21-12-24-26-25-21;9-8-2-1-7(12-5-11)3-6(8)4-10;/h2*5-14,19-20H,16-18H2,1-4H3,(H2,34,35,39);5-11,15-16H,12-14,23H2,1-4H3;1-3H;1H4
• InChIKey: JVBCERJKKPGXSI-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 333.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.94
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane?

The IUPAC name of bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane (CID 159032520) is bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane.

What is the SMILES notation for bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane?

The canonical SMILES for bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane is C.CC(C)CN(CC(C)C)c1ccc(-c2ccccc2C2=NN=NC2)cc1N.CC(C)CN(CC(C)C)c1ccc(-c2ccccc2C2=NN=NC2)cc1NC(=O)Nc1ccc(F)c(C#N)c1.CC(C)CN(CC(C)C)c1ccc(-c2ccccc2C2=NN=NC2)cc1NC(=O)Nc1ccc(F)c(C#N)c1.N#COc1ccc(F)c(C#N)c1.

What is the InChIKey of bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane?

The InChIKey is JVBCERJKKPGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H32FN7O.C22H29N5.C8H3FN2O.CH4/c2*1-19(2)17-38(18-20(3)4)29-12-9-21(24-7-5-6-8-25(24)28-16-33-37-36-28)14-27(29)35-30(39)34-23-10-11-26(31)22(13-23)15-32;1-15(2)13-27(14-16(3)4)22-10-9-17(11-20(22)23)18-7-5-6-8-19(18)21-12-24-26-25-21;9-8-2-1-7(12-5-11)3-6(8)4-10;/h2*5-14,19-20H,16-18H2,1-4H3,(H2,34,35,39);5-11,15-16H,12-14,23H2,1-4H3;1-3H;1H4.

What are the key properties of bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane?

bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane has a molecular weight of 1592.94 g/mol, XLogP of 22.01, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[2-[bis(2-methylpropyl)amino]-5-[2-(4H-triazol-5-yl)phenyl]phenyl]-3-(3-cyano-4-fluorophenyl)urea);1-N,1-N-bis(2-methylpropyl)-4-[2-(4H-triazol-5-yl)phenyl]benzene-1,2-diamine;(3-cyano-4-fluorophenyl) cyanate;methane is sourced from PubChem (CID 159032520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).