(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol

C19H16F6N6O — CID 129136223

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol (PubChem CID 129136223) has the molecular formula C19H16F6N6O and a molecular weight of 458.37 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol.

Molecular Properties

• Compound Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol
• PubChem CID: 129136223
• Molecular Formula: C19H16F6N6O
• Molecular Weight: 458.37 g/mol
• Exact Mass: 458.13
• IUPAC Name: (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol
• SMILES: Cc1ncc(CNC(O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cn1
• InChI: InChI=1S/C19H16F6N6O/c1-11-26-7-12(8-27-11)9-28-16(32)2-3-31-10-29-17(30-31)13-4-14(18(20,21)22)6-15(5-13)19(23,24)25/h2-8,10,16,28,32H,9H2,1H3/b3-2-
• InChIKey: QDDWJWIIGAEUJG-IHWYPQMZSA-N
• XLogP: 3.66
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol?

The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol (CID 129136223) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol.

What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol?

The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol is Cc1ncc(CNC(O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cn1.

What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol?

The InChIKey is QDDWJWIIGAEUJG-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H16F6N6O/c1-11-26-7-12(8-27-11)9-28-16(32)2-3-31-10-29-17(30-31)13-4-14(18(20,21)22)6-15(5-13)19(23,24)25/h2-8,10,16,28,32H,9H2,1H3/b3-2-.

What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol?

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol has a molecular weight of 458.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[(2-methylpyrimidin-5-yl)methylamino]prop-2-en-1-ol is sourced from PubChem (CID 129136223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).