1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C24H20BrF3N4O3 — CID 162544337

About 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 162544337) has the molecular formula C24H20BrF3N4O3 and a molecular weight of 549.35 g/mol. Its IUPAC name is 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• PubChem CID: 162544337
• Molecular Formula: C24H20BrF3N4O3
• Molecular Weight: 549.35 g/mol
• Exact Mass: 548.07
• IUPAC Name: 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C1=CC=C(Br)CC1
• InChI: InChI=1S/C24H20BrF3N4O3/c1-15(16-2-6-18(25)7-3-16)34-23(33)30-19-8-4-17(5-9-19)22-29-14-32(31-22)20-10-12-21(13-11-20)35-24(26,27)28/h2,4-6,8-15H,3,7H2,1H3,(H,30,33)
• InChIKey: KZEFWCHQWYQYAS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.35
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The IUPAC name of 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 162544337) is 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

What is the SMILES notation for 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The canonical SMILES for 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C1=CC=C(Br)CC1.

What is the InChIKey of 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The InChIKey is KZEFWCHQWYQYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrF3N4O3/c1-15(16-2-6-18(25)7-3-16)34-23(33)30-19-8-4-17(5-9-19)22-29-14-32(31-22)20-10-12-21(13-11-20)35-24(26,27)28/h2,4-6,8-15H,3,7H2,1H3,(H,30,33).

What are the key properties of 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 549.35 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromocyclohexa-1,3-dien-1-yl)ethyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 162544337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).